(2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C144H187F6N17O8 — CID 162102164

IUPAC(2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1cc(Cc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)cc1-c1ccc(CN)cc1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cc(Cc4ccccc4)n(CC(F)(F)F)n3)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC(F)(F)F)CC2)C1
InChIInChI=1S/2C36H45F3N4O2.C36H49N5O2.C36H48N4O2/c37-36(38,39)25-43-31(20-26-10-4-1-5-11-26)21-33(40-43)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29;37-36(38,39)25-43-33(21-31(40-43)20-26-10-4-1-5-11-26)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29;1-2-41-34(29-15-13-26(22-37)14-16-29)21-33(38-41)28-17-19-39(20-18-28)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30;1-2-40-25-31(22-27-12-6-3-7-13-27)34(37-40)29-18-20-38(21-19-29)23-32-24-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h2*1-2,4-7,10-13,21,28-30,32,34H,3,8-9,14-20,22-25H2,(H,44,45);3,5-6,9-10,13-16,21,28,30-32,35H,2,4,7-8,11-12,17-20,22-25,37H2,1H3,(H,42,43);3-4,6-9,12-15,25,29-30,32-33,35H,2,5,10-11,16-24,26H2,1H3,(H,41,42)/t2*30-,32?,34+;31-,32?,35+;32-,33?,35+/m0000/s1
InChIKeyZFALZNVGYVNMSM-XOFOUWFZSA-N
MW2398.18 g/mol
LogP26.31
Rot. Bonds40

About (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 162102164) has the molecular formula C144H187F6N17O8 and a molecular weight of 2398.18 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID162102164
Molecular FormulaC144H187F6N17O8
Molecular Weight2398.18 g/mol
Exact Mass2396.47
IUPAC Name(2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1cc(Cc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)cc1-c1ccc(CN)cc1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cc(Cc4ccccc4)n(CC(F)(F)F)n3)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC(F)(F)F)CC2)C1
InChIInChI=1S/2C36H45F3N4O2.C36H49N5O2.C36H48N4O2/c37-36(38,39)25-43-31(20-26-10-4-1-5-11-26)21-33(40-43)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29;37-36(38,39)25-43-33(21-31(40-43)20-26-10-4-1-5-11-26)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29;1-2-41-34(29-15-13-26(22-37)14-16-29)21-33(38-41)28-17-19-39(20-18-28)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30;1-2-40-25-31(22-27-12-6-3-7-13-27)34(37-40)29-18-20-38(21-19-29)23-32-24-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h2*1-2,4-7,10-13,21,28-30,32,34H,3,8-9,14-20,22-25H2,(H,44,45);3,5-6,9-10,13-16,21,28,30-32,35H,2,4,7-8,11-12,17-20,22-25,37H2,1H3,(H,42,43);3-4,6-9,12-15,25,29-30,32-33,35H,2,5,10-11,16-24,26H2,1H3,(H,41,42)/t2*30-,32?,34+;31-,32?,35+;32-,33?,35+/m0000/s1
InChIKeyZFALZNVGYVNMSM-XOFOUWFZSA-N
XLogP26.31
TPSA272.42 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002398.18
LogP ≤ 526.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-((3S,4S)-3-{[4-(5-Benzyl-3-ethyl-1H-pyrazol-1-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid and (2R)-((3S,4S)-3-{[4-(3-benzyl-5-ethyl-1H-pyrazol-1-yl)piperidin-1-yl]methyl}-4-phenylpyrrolidin-1-yl)(cyclohexyl)acetic acid
CID 516318
(2R)-Cyclohexyl[(3S,4S)-3-({4-[5-ethyl-3-(2-phenylethyl)-1H-pyrazol-1-yl]piperidin-1-yl}methyl)-4-phenylpyrrolidin-1-yl]acetic acid and (2R)-cyclohexyl[(3S,4S)-3-({4-[3-ethyl-5-(2-phenylethyl)-1H-pyrazol-1-yl]piperidin-1-yl}methyl)-4-phenylpyrrolidin-1-yl]acetic acid
CID 516322
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(3R)-4-cyclopropyl-3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]butanoic acid
CID 91006083
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(6-methylpyridazin-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 91188928
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 91430008
(2R)-2-[(3S,4S)-3-[4-[3-[(R)-carboxy-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methyl]cyclohexyl]phenyl]-4-[[4-[3-(4-cyanophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 142020825
CID 161759172
CID 161759172
(2R)-2-[[(3R,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(3S,4R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]amino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(3-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 157230157
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;2-[[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-methylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 157263003
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-2-cyclohexylacetic acid;3-cyclobutyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;3-cyclopropyl-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]propanoic acid;2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid;2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 157679467
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 158045558
(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 158130870

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 162102164) is (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1cc(Cc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)cc1-c1ccc(CN)cc1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cc(Cc4ccccc4)n(CC(F)(F)F)n3)CC2)C1.O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC(F)(F)F)CC2)C1.
What is the InChIKey of (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is ZFALZNVGYVNMSM-XOFOUWFZSA-N. The full InChI is InChI=1S/2C36H45F3N4O2.C36H49N5O2.C36H48N4O2/c37-36(38,39)25-43-31(20-26-10-4-1-5-11-26)21-33(40-43)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29;37-36(38,39)25-43-33(21-31(40-43)20-26-10-4-1-5-11-26)28-16-18-41(19-17-28)22-30-23-42(24-32(30)27-12-6-2-7-13-27)34(35(44)45)29-14-8-3-9-15-29;1-2-41-34(29-15-13-26(22-37)14-16-29)21-33(38-41)28-17-19-39(20-18-28)23-31-24-40(25-32(31)27-9-5-3-6-10-27)35(36(42)43)30-11-7-4-8-12-30;1-2-40-25-31(22-27-12-6-3-7-13-27)34(37-40)29-18-20-38(21-19-29)23-32-24-39(26-33(32)28-14-8-4-9-15-28)35(36(41)42)30-16-10-5-11-17-30/h2*1-2,4-7,10-13,21,28-30,32,34H,3,8-9,14-20,22-25H2,(H,44,45);3,5-6,9-10,13-16,21,28,30-32,35H,2,4,7-8,11-12,17-20,22-25,37H2,1H3,(H,42,43);3-4,6-9,12-15,25,29-30,32-33,35H,2,5,10-11,16-24,26H2,1H3,(H,41,42)/t2*30-,32?,34+;31-,32?,35+;32-,33?,35+/m0000/s1.
What are the key properties of (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 2398.18 g/mol, XLogP of 26.31, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[[4-[5-[4-(aminomethyl)phenyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(4-benzyl-1-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[3-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-[5-benzyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 162102164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).