1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone

C169H222F8N24O19 — CID 157472097

IUPAC1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)C)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CC5CC5C4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCCC4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC[C@@H]4C)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCOCC4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4C[C@H](F)[C@@H](F)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C29H37FN4O3.2C29H39FN4O3.C28H35F3N4O3.C28H37FN4O4.C26H35FN4O3/c1-36-18-19-14-31-29(32-15-19)33-7-4-20(5-8-33)26-11-21(26)6-9-37-25-3-2-22(27(30)13-25)12-28(35)34-16-23-10-24(23)17-34;1-20-4-3-10-34(20)28(35)15-24-5-6-25(16-27(24)30)37-13-9-23-14-26(23)22-7-11-33(12-8-22)29-31-17-21(18-32-29)19-36-2;1-36-20-21-18-31-29(32-19-21)34-12-7-22(8-13-34)26-15-23(26)9-14-37-25-6-5-24(27(30)17-25)16-28(35)33-10-3-2-4-11-33;1-37-17-18-13-32-28(33-14-18)34-7-4-19(5-8-34)23-10-20(23)6-9-38-22-3-2-21(24(29)12-22)11-27(36)35-15-25(30)26(31)16-35;1-35-19-20-17-30-28(31-18-20)33-7-4-21(5-8-33)25-14-22(25)6-11-37-24-3-2-23(26(29)16-24)15-27(34)32-9-12-36-13-10-32;1-30(2)25(32)13-21-4-5-22(14-24(21)27)34-11-8-20-12-23(20)19-6-9-31(10-7-19)26-28-15-18(16-29-26)17-33-3/h2-3,13-15,20-21,23-24,26H,4-12,16-18H2,1H3;5-6,16-18,20,22-23,26H,3-4,7-15,19H2,1-2H3;5-6,17-19,22-23,26H,2-4,7-16,20H2,1H3;2-3,12-14,19-20,23,25-26H,4-11,15-17H2,1H3;2-3,16-18,21-22,25H,4-15,19H2,1H3;4-5,14-16,19-20,23H,6-13,17H2,1-3H3/t21-,23?,24?,26-;20-,23+,26+;23-,26-;20-,23-,25+,26+;22-,25-;20-,23-/m101111/s1
InChIKeyBVDSUWCKODTQNL-QOQUXPNBSA-N
MW3045.77 g/mol
LogP24.72
Rot. Bonds60

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone (PubChem CID 157472097) has the molecular formula C169H222F8N24O19 and a molecular weight of 3045.77 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone
PubChem CID157472097
Molecular FormulaC169H222F8N24O19
Molecular Weight3045.77 g/mol
Exact Mass3043.70
IUPAC Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)C)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CC5CC5C4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCCC4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC[C@@H]4C)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCOCC4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4C[C@H](F)[C@@H](F)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C29H37FN4O3.2C29H39FN4O3.C28H35F3N4O3.C28H37FN4O4.C26H35FN4O3/c1-36-18-19-14-31-29(32-15-19)33-7-4-20(5-8-33)26-11-21(26)6-9-37-25-3-2-22(27(30)13-25)12-28(35)34-16-23-10-24(23)17-34;1-20-4-3-10-34(20)28(35)15-24-5-6-25(16-27(24)30)37-13-9-23-14-26(23)22-7-11-33(12-8-22)29-31-17-21(18-32-29)19-36-2;1-36-20-21-18-31-29(32-19-21)34-12-7-22(8-13-34)26-15-23(26)9-14-37-25-6-5-24(27(30)17-25)16-28(35)33-10-3-2-4-11-33;1-37-17-18-13-32-28(33-14-18)34-7-4-19(5-8-34)23-10-20(23)6-9-38-22-3-2-21(24(29)12-22)11-27(36)35-15-25(30)26(31)16-35;1-35-19-20-17-30-28(31-18-20)33-7-4-21(5-8-33)25-14-22(25)6-11-37-24-3-2-23(26(29)16-24)15-27(34)32-9-12-36-13-10-32;1-30(2)25(32)13-21-4-5-22(14-24(21)27)34-11-8-20-12-23(20)19-6-9-31(10-7-19)26-28-15-18(16-29-26)17-33-3/h2-3,13-15,20-21,23-24,26H,4-12,16-18H2,1H3;5-6,16-18,20,22-23,26H,3-4,7-15,19H2,1-2H3;5-6,17-19,22-23,26H,2-4,7-16,20H2,1H3;2-3,12-14,19-20,23,25-26H,4-11,15-17H2,1H3;2-3,16-18,21-22,25H,4-15,19H2,1H3;4-5,14-16,19-20,23H,6-13,17H2,1-3H3/t21-,23?,24?,26-;20-,23+,26+;23-,26-;20-,23-,25+,26+;22-,25-;20-,23-/m101111/s1
InChIKeyBVDSUWCKODTQNL-QOQUXPNBSA-N
XLogP24.72
TPSA415.97 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds60
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003045.77
LogP ≤ 524.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 78116890
2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 123599436
2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone
CID 78116744
1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 123401204
1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571816
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165024454
1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571693
2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
CID 78117252
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(4,4-difluoropiperidin-1-yl)ethanone
CID 78117122
tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
CID 165048098
2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 71572694
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3,3-difluoroazetidin-1-yl)ethanone
CID 78116992

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone?
The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone (CID 157472097) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone is COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N(C)C)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CC5CC5C4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCCCC4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC[C@@H]4C)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCOCC4)c(F)c3)CC2)nc1.COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4C[C@H](F)[C@@H](F)C4)c(F)c3)CC2)nc1.
What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone?
The InChIKey is BVDSUWCKODTQNL-QOQUXPNBSA-N. The full InChI is InChI=1S/C29H37FN4O3.2C29H39FN4O3.C28H35F3N4O3.C28H37FN4O4.C26H35FN4O3/c1-36-18-19-14-31-29(32-15-19)33-7-4-20(5-8-33)26-11-21(26)6-9-37-25-3-2-22(27(30)13-25)12-28(35)34-16-23-10-24(23)17-34;1-20-4-3-10-34(20)28(35)15-24-5-6-25(16-27(24)30)37-13-9-23-14-26(23)22-7-11-33(12-8-22)29-31-17-21(18-32-29)19-36-2;1-36-20-21-18-31-29(32-19-21)34-12-7-22(8-13-34)26-15-23(26)9-14-37-25-6-5-24(27(30)17-25)16-28(35)33-10-3-2-4-11-33;1-37-17-18-13-32-28(33-14-18)34-7-4-19(5-8-34)23-10-20(23)6-9-38-22-3-2-21(24(29)12-22)11-27(36)35-15-25(30)26(31)16-35;1-35-19-20-17-30-28(31-18-20)33-7-4-21(5-8-33)25-14-22(25)6-11-37-24-3-2-23(26(29)16-24)15-27(34)32-9-12-36-13-10-32;1-30(2)25(32)13-21-4-5-22(14-24(21)27)34-11-8-20-12-23(20)19-6-9-31(10-7-19)26-28-15-18(16-29-26)17-33-3/h2-3,13-15,20-21,23-24,26H,4-12,16-18H2,1H3;5-6,16-18,20,22-23,26H,3-4,7-15,19H2,1-2H3;5-6,17-19,22-23,26H,2-4,7-16,20H2,1H3;2-3,12-14,19-20,23,25-26H,4-11,15-17H2,1H3;2-3,16-18,21-22,25H,4-15,19H2,1H3;4-5,14-16,19-20,23H,6-13,17H2,1-3H3/t21-,23?,24?,26-;20-,23+,26+;23-,26-;20-,23-,25+,26+;22-,25-;20-,23-/m101111/s1.
What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone?
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone has a molecular weight of 3045.77 g/mol, XLogP of 24.72, 60 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-methylpyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 157472097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).