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

C61H83F5N8O4 — CID 91006083

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;(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

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 (PubChem CID 91006083) has the molecular formula C61H83F5N8O4 and a molecular weight of 1087.38 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;(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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91006083
• Molecular Formula: C61H83F5N8O4
• Molecular Weight: 1087.38 g/mol
• Exact Mass: 1086.65
• IUPAC Name: 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
• SMILES: Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@@H](CC(=O)O)CC4CC4)C[C@@H]3c3cccc(F)c3)CC2)nn1.Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1
• InChI: InChI=1S/C31H41F3N4O2.C30H42F2N4O2/c1-21-5-8-29(36-35-21)31(33,34)12-9-22-10-13-37(14-11-22)18-25-19-38(27(17-30(39)40)15-23-6-7-23)20-28(25)24-3-2-4-26(32)16-24;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/h2-5,8,16,22-23,25,27-28H,6-7,9-15,17-20H2,1H3,(H,39,40);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38)/t25-,27+,28+;25-,27+,28?/m00/s1
• InChIKey: LRRXMDJKMRVOPY-SMYZYDEMSA-N
• XLogP: 11.15
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.38
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;(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?

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;(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) 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;(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.

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;(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?

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;(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 is Cc1ccc(C(F)(F)CCC2CCN(C[C@H]3CN([C@@H](CC(=O)O)CC4CC4)C[C@@H]3c3cccc(F)c3)CC2)nn1.Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)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;(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?

The InChIKey is LRRXMDJKMRVOPY-SMYZYDEMSA-N. The full InChI is InChI=1S/C31H41F3N4O2.C30H42F2N4O2/c1-21-5-8-29(36-35-21)31(33,34)12-9-22-10-13-37(14-11-22)18-25-19-38(27(17-30(39)40)15-23-6-7-23)20-28(25)24-3-2-4-26(32)16-24;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/h2-5,8,16,22-23,25,27-28H,6-7,9-15,17-20H2,1H3,(H,39,40);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38)/t25-,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;(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?

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 has a molecular weight of 1087.38 g/mol, XLogP of 11.15, 23 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;(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 is sourced from PubChem (CID 91006083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).