[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone

C104H111F3N20O7 — CID 167685028

IUPAC[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
SMILESCCc1cnc(CC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3ccccc23)nc1.O=C(c1c(-c2ccccc2)nn2c1COCC2)N1CCC[C@H]1CCc1ccc(C(F)(F)F)cn1.O=C(c1c(-c2ccccc2)nn2c1COCC2)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1
InChIInChI=1S/C27H30N6O.C27H27N5O2.C25H25F3N4O2.C25H29N5O2/c1-3-20-16-28-27(29-17-20)30-18-23-19(2)10-9-14-32(23)26(34)24-22-13-7-8-15-33(22)31-25(24)21-11-5-4-6-12-21;33-27(25-24-19-34-17-16-32(24)29-26(25)21-10-5-2-6-11-21)31-14-7-12-22(31)18-30-15-13-23(28-30)20-8-3-1-4-9-20;26-25(27,28)18-8-9-19(29-15-18)10-11-20-7-4-12-31(20)24(33)22-21-16-34-14-13-32(21)30-23(22)17-5-2-1-3-6-17;1-2-18-15-26-22(27-16-18)11-10-20-9-6-12-29(20)25(31)23-21-17-32-14-13-30(21)28-24(23)19-7-4-3-5-8-19/h4-8,11-13,15-17,19,23H,3,9-10,14,18H2,1-2H3,(H,28,29,30);1-6,8-11,13,15,22H,7,12,14,16-19H2;1-3,5-6,8-9,15,20H,4,7,10-14,16H2;3-5,7-8,15-16,20H,2,6,9-14,17H2,1H3/t19-,23-;22-;2*20-/m1000/s1
InChIKeyWCAKYLDLYKFUPZ-SZMUVNFQSA-N
MW1810.16 g/mol
LogP17.36
Rot. Bonds22

About [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone (PubChem CID 167685028) has the molecular formula C104H111F3N20O7 and a molecular weight of 1810.16 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
PubChem CID167685028
Molecular FormulaC104H111F3N20O7
Molecular Weight1810.16 g/mol
Exact Mass1808.89
IUPAC Name[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
SMILESCCc1cnc(CC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3ccccc23)nc1.O=C(c1c(-c2ccccc2)nn2c1COCC2)N1CCC[C@H]1CCc1ccc(C(F)(F)F)cn1.O=C(c1c(-c2ccccc2)nn2c1COCC2)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1
InChIInChI=1S/C27H30N6O.C27H27N5O2.C25H25F3N4O2.C25H29N5O2/c1-3-20-16-28-27(29-17-20)30-18-23-19(2)10-9-14-32(23)26(34)24-22-13-7-8-15-33(22)31-25(24)21-11-5-4-6-12-21;33-27(25-24-19-34-17-16-32(24)29-26(25)21-10-5-2-6-11-21)31-14-7-12-22(31)18-30-15-13-23(28-30)20-8-3-1-4-9-20;26-25(27,28)18-8-9-19(29-15-18)10-11-20-7-4-12-31(20)24(33)22-21-16-34-14-13-32(21)30-23(22)17-5-2-1-3-6-17;1-2-18-15-26-22(27-16-18)11-10-20-9-6-12-29(20)25(31)23-21-17-32-14-13-30(21)28-24(23)19-7-4-3-5-8-19/h4-8,11-13,15-17,19,23H,3,9-10,14,18H2,1-2H3,(H,28,29,30);1-6,8-11,13,15,22H,7,12,14,16-19H2;1-3,5-6,8-9,15,20H,4,7,10-14,16H2;3-5,7-8,15-16,20H,2,6,9-14,17H2,1H3/t19-,23-;22-;2*20-/m1000/s1
InChIKeyWCAKYLDLYKFUPZ-SZMUVNFQSA-N
XLogP17.36
TPSA273.99 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.16
LogP ≤ 517.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(8aR)-7-[5-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)pyridin-2-yl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 134363044
7-[5-[2-Methyl-3-oxo-1-[[3-(trifluoromethyl)-6-(trityloxymethyl)-2-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 134363046
N-[5-[2-[3-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-4-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-[[1-[2-(1-phenylethoxy)ethyl]imidazo[4,5-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[2-(pyridin-4-ylmethoxy)ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 154991766
[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone
CID 155383426
methane;7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157163912
methane;7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[(1R)-1-[4-(triazol-1-yl)phenyl]ethyl]purin-8-one;2-(2-propan-2-ylphenyl)-7-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157371199
N-(2-amino-2-methylpropyl)-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-cyclohexyl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N,N-dimethylbenzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 157401075
5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-3-carboxamide;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methylpyrazin-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(pyrazin-2-ylmethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157437695
1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]pyridin-2-one;1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyridin-2-one;1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-one;1-(5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-one;1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one;1-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-[5-(trifluoromethyl)-2-pyridinyl]pyridin-2-one
CID 157460563
4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157542731
2-(2-fluoropropan-2-yl)-N-[6-methyl-5-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)-3-pyridinyl]pyridine-4-carboxamide;2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]pyridine-4-carboxamide;N-[6-methyl-5-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 157812885
N-[(1S)-1-[8-[1-(cyanomethyl)pyrazol-4-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157981914

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone (CID 167685028) is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone is CCc1cnc(CC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3ccccc23)nc1.O=C(c1c(-c2ccccc2)nn2c1COCC2)N1CCC[C@H]1CCc1ccc(C(F)(F)F)cn1.O=C(c1c(-c2ccccc2)nn2c1COCC2)N1CCC[C@H]1Cn1ccc(-c2ccccc2)n1.
What is the InChIKey of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?
The InChIKey is WCAKYLDLYKFUPZ-SZMUVNFQSA-N. The full InChI is InChI=1S/C27H30N6O.C27H27N5O2.C25H25F3N4O2.C25H29N5O2/c1-3-20-16-28-27(29-17-20)30-18-23-19(2)10-9-14-32(23)26(34)24-22-13-7-8-15-33(22)31-25(24)21-11-5-4-6-12-21;33-27(25-24-19-34-17-16-32(24)29-26(25)21-10-5-2-6-11-21)31-14-7-12-22(31)18-30-15-13-23(28-30)20-8-3-1-4-9-20;26-25(27,28)18-8-9-19(29-15-18)10-11-20-7-4-12-31(20)24(33)22-21-16-34-14-13-32(21)30-23(22)17-5-2-1-3-6-17;1-2-18-15-26-22(27-16-18)11-10-20-9-6-12-29(20)25(31)23-21-17-32-14-13-30(21)28-24(23)19-7-4-3-5-8-19/h4-8,11-13,15-17,19,23H,3,9-10,14,18H2,1-2H3,(H,28,29,30);1-6,8-11,13,15,22H,7,12,14,16-19H2;1-3,5-6,8-9,15,20H,4,7,10-14,16H2;3-5,7-8,15-16,20H,2,6,9-14,17H2,1H3/t19-,23-;22-;2*20-/m1000/s1.
What are the key properties of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone?
[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone has a molecular weight of 1810.16 g/mol, XLogP of 17.36, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167685028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).