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

C61H84F4N8O4 — CID 91188928

IUPAC3-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
SMILESCc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C)nn3)CC2)c1
InChIInChI=1S/C31H42F2N4O2.C30H42F2N4O2/c1-21-4-3-5-25(16-21)27-20-37(28(30(38)39)17-24-7-8-24)19-26(27)18-36-14-11-23(12-15-36)10-13-31(32,33)29-9-6-22(2)34-35-29;1-21-4-3-5-24(14-21)27-20-36(28(29(37)38)15-23-6-7-23)18-25(27)17-35-12-9-22(10-13-35)8-11-30(31,32)26-16-33-34(2)19-26/h3-6,9,16,23-24,26-28H,7-8,10-15,17-20H2,1-2H3,(H,38,39);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38)/t26-,27+,28+;25-,27+,28?/m00/s1
InChIKeyOCVYWKLTKKIAKC-RWSDBLLWSA-N
MW1069.39 g/mol
LogP10.93
Rot. Bonds22

About 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

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 (PubChem CID 91188928) has the molecular formula C61H84F4N8O4 and a molecular weight of 1069.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID91188928
Molecular FormulaC61H84F4N8O4
Molecular Weight1069.39 g/mol
Exact Mass1068.66
IUPAC Name3-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
SMILESCc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C)nn3)CC2)c1
InChIInChI=1S/C31H42F2N4O2.C30H42F2N4O2/c1-21-4-3-5-25(16-21)27-20-37(28(30(38)39)17-24-7-8-24)19-26(27)18-36-14-11-23(12-15-36)10-13-31(32,33)29-9-6-22(2)34-35-29;1-21-4-3-5-24(14-21)27-20-36(28(29(37)38)15-23-6-7-23)18-25(27)17-35-12-9-22(10-13-35)8-11-30(31,32)26-16-33-34(2)19-26/h3-6,9,16,23-24,26-28H,7-8,10-15,17-20H2,1-2H3,(H,38,39);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38)/t26-,27+,28+;25-,27+,28?/m00/s1
InChIKeyOCVYWKLTKKIAKC-RWSDBLLWSA-N
XLogP10.93
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.39
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(pyridin-3-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516305
2-[3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclopropyl-propionic acid
CID 516362
{3-[4-(4-Benzyl-1-ethyl-1H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 516338
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516206
(2R,3R)-2-[(3S,4S)-3-[[4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516238
Cyclohexyl-{3-[4-(1-ethyl-4-phenethyl-1H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516339
Cyclohexyl-{3-[4-(1-methyl-4-phenethyl-1H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516340
Cyclohexyl-{3-[4-(4-phenethyl-1-propyl-1H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-acetic acid
CID 516341
(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
2-(r)-(2-Methyl-3-(s)-((4-(3-benzyl-1-ethyl-(1h-pyrazol-5-yl))piperidin-1-yl)methyl)-4-(s)-(3-fluorophenyl)pyrrolidin-1-yl)-3-(cyclopropyl)propionic acid
CID 20664070
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 20664136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C)nn3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is OCVYWKLTKKIAKC-RWSDBLLWSA-N. The full InChI is InChI=1S/C31H42F2N4O2.C30H42F2N4O2/c1-21-4-3-5-25(16-21)27-20-37(28(30(38)39)17-24-7-8-24)19-26(27)18-36-14-11-23(12-15-36)10-13-31(32,33)29-9-6-22(2)34-35-29;1-21-4-3-5-24(14-21)27-20-36(28(29(37)38)15-23-6-7-23)18-25(27)17-35-12-9-22(10-13-35)8-11-30(31,32)26-16-33-34(2)19-26/h3-6,9,16,23-24,26-28H,7-8,10-15,17-20H2,1-2H3,(H,38,39);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38)/t26-,27+,28+;25-,27+,28?/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 1069.39 g/mol, XLogP of 10.93, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91188928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).