1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

C184H216F15N35O12 — CID 159096803

IUPAC1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC(C(F)(F)F)n5nccc54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCc5[nH]nc(C6CC6)c54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCc5cnccc54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5nc(C(F)(F)F)[nH]c5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(C)ccc5C4C)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(nnc5C(F)(F)F)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C32H39FN6O2.C32H40FN5O2.C31H36FN5O2.2C30H34F4N6O2.C29H33F4N7O2/c1-20-18-34-32(35-19-20)38-12-8-21(9-13-38)26-15-23(26)10-14-41-25-7-6-24(27(33)17-25)16-29(40)39-11-2-3-28-31(39)30(37-36-28)22-4-5-22;1-21-19-34-32(35-20-21)36-11-8-24(9-12-36)28-16-25(28)10-15-40-27-6-5-26(29(33)18-27)17-31(39)38-14-13-37-22(2)4-7-30(37)23(38)3;1-21-18-34-31(35-19-21)36-12-7-22(8-13-36)27-15-23(27)9-14-39-26-5-4-24(28(32)17-26)16-30(38)37-11-2-3-25-20-33-10-6-29(25)37;1-19-17-35-29(36-18-19)38-10-5-20(6-11-38)24-14-21(24)8-13-42-23-3-2-22(25(31)16-23)15-28(41)39-12-7-26(30(32,33)34)40-27(39)4-9-37-40;1-18-15-35-29(36-16-18)39-8-4-19(5-9-39)23-12-20(23)7-11-42-22-3-2-21(24(31)14-22)13-27(41)40-10-6-25-26(17-40)38-28(37-25)30(32,33)34;1-18-15-34-28(35-16-18)38-7-4-19(5-8-38)23-12-20(23)6-11-42-22-3-2-21(24(30)14-22)13-26(41)39-9-10-40-25(17-39)36-37-27(40)29(31,32)33/h6-7,17-19,21-23,26H,2-5,8-16H2,1H3,(H,36,37);4-7,18-20,23-25,28H,8-17H2,1-3H3;4-6,10,17-20,22-23,27H,2-3,7-9,11-16H2,1H3;2-4,9,16-18,20-21,24,26H,5-8,10-15H2,1H3;2-3,14-16,19-20,23H,4-13,17H2,1H3,(H,37,38);2-3,14-16,19-20,23H,4-13,17H2,1H3/t23-,26-;23?,25-,28-;23-,27-;21-,24-,26?;2*20-,23-/m111111/s1
InChIKeyKCTRQYQNBGOPMZ-RIVZGUKESA-N
MW3394.95 g/mol
LogP31.11
Rot. Bonds49

About 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 159096803) has the molecular formula C184H216F15N35O12 and a molecular weight of 3394.95 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
PubChem CID159096803
Molecular FormulaC184H216F15N35O12
Molecular Weight3394.95 g/mol
Exact Mass3392.71
IUPAC Name1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC(C(F)(F)F)n5nccc54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCc5[nH]nc(C6CC6)c54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCc5cnccc54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5nc(C(F)(F)F)[nH]c5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(C)ccc5C4C)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(nnc5C(F)(F)F)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C32H39FN6O2.C32H40FN5O2.C31H36FN5O2.2C30H34F4N6O2.C29H33F4N7O2/c1-20-18-34-32(35-19-20)38-12-8-21(9-13-38)26-15-23(26)10-14-41-25-7-6-24(27(33)17-25)16-29(40)39-11-2-3-28-31(39)30(37-36-28)22-4-5-22;1-21-19-34-32(35-20-21)36-11-8-24(9-12-36)28-16-25(28)10-15-40-27-6-5-26(29(33)18-27)17-31(39)38-14-13-37-22(2)4-7-30(37)23(38)3;1-21-18-34-31(35-19-21)36-12-7-22(8-13-36)27-15-23(27)9-14-39-26-5-4-24(28(32)17-26)16-30(38)37-11-2-3-25-20-33-10-6-29(25)37;1-19-17-35-29(36-18-19)38-10-5-20(6-11-38)24-14-21(24)8-13-42-23-3-2-22(25(31)16-23)15-28(41)39-12-7-26(30(32,33)34)40-27(39)4-9-37-40;1-18-15-35-29(36-16-18)39-8-4-19(5-9-39)23-12-20(23)7-11-42-22-3-2-21(24(31)14-22)13-27(41)40-10-6-25-26(17-40)38-28(37-25)30(32,33)34;1-18-15-34-28(35-16-18)38-7-4-19(5-8-38)23-12-20(23)6-11-42-22-3-2-21(24(30)14-22)13-26(41)39-9-10-40-25(17-39)36-37-27(40)29(31,32)33/h6-7,17-19,21-23,26H,2-5,8-16H2,1H3,(H,36,37);4-7,18-20,23-25,28H,8-17H2,1-3H3;4-6,10,17-20,22-23,27H,2-3,7-9,11-16H2,1H3;2-4,9,16-18,20-21,24,26H,5-8,10-15H2,1H3;2-3,14-16,19-20,23H,4-13,17H2,1H3,(H,37,38);2-3,14-16,19-20,23H,4-13,17H2,1H3/t23-,26-;23?,25-,28-;23-,27-;21-,24-,26?;2*20-,23-/m111111/s1
InChIKeyKCTRQYQNBGOPMZ-RIVZGUKESA-N
XLogP31.11
TPSA475.07 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds49
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003394.95
LogP ≤ 531.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Analyze 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (CID 159096803) is 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC(C(F)(F)F)n5nccc54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCc5[nH]nc(C6CC6)c54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCc5cnccc54)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCc5nc(C(F)(F)F)[nH]c5C4)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(C)ccc5C4C)c(F)c3)CC2)nc1.Cc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCn5c(nnc5C(F)(F)F)C4)c(F)c3)CC2)nc1.
What is the InChIKey of 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is KCTRQYQNBGOPMZ-RIVZGUKESA-N. The full InChI is InChI=1S/C32H39FN6O2.C32H40FN5O2.C31H36FN5O2.2C30H34F4N6O2.C29H33F4N7O2/c1-20-18-34-32(35-19-20)38-12-8-21(9-13-38)26-15-23(26)10-14-41-25-7-6-24(27(33)17-25)16-29(40)39-11-2-3-28-31(39)30(37-36-28)22-4-5-22;1-21-19-34-32(35-20-21)36-11-8-24(9-12-36)28-16-25(28)10-15-40-27-6-5-26(29(33)18-27)17-31(39)38-14-13-37-22(2)4-7-30(37)23(38)3;1-21-18-34-31(35-19-21)36-12-7-22(8-13-36)27-15-23(27)9-14-39-26-5-4-24(28(32)17-26)16-30(38)37-11-2-3-25-20-33-10-6-29(25)37;1-19-17-35-29(36-18-19)38-10-5-20(6-11-38)24-14-21(24)8-13-42-23-3-2-22(25(31)16-23)15-28(41)39-12-7-26(30(32,33)34)40-27(39)4-9-37-40;1-18-15-35-29(36-16-18)39-8-4-19(5-9-39)23-12-20(23)7-11-42-22-3-2-21(24(31)14-22)13-27(41)40-10-6-25-26(17-40)38-28(37-25)30(32,33)34;1-18-15-34-28(35-16-18)38-7-4-19(5-8-38)23-12-20(23)6-11-42-22-3-2-21(24(30)14-22)13-26(41)39-9-10-40-25(17-39)36-37-27(40)29(31,32)33/h6-7,17-19,21-23,26H,2-5,8-16H2,1H3,(H,36,37);4-7,18-20,23-25,28H,8-17H2,1-3H3;4-6,10,17-20,22-23,27H,2-3,7-9,11-16H2,1H3;2-4,9,16-18,20-21,24,26H,5-8,10-15H2,1H3;2-3,14-16,19-20,23H,4-13,17H2,1H3,(H,37,38);2-3,14-16,19-20,23H,4-13,17H2,1H3/t23-,26-;23?,25-,28-;23-,27-;21-,24-,26?;2*20-,23-/m111111/s1.
What are the key properties of 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 3394.95 g/mol, XLogP of 31.11, 49 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-4-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(3,4-dihydro-2H-1,6-naphthyridin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[2-(trifluoromethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 159096803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).