3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

C31H39FN4O3 — CID 142020840

About 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 142020840) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• PubChem CID: 142020840
• Molecular Formula: C31H39FN4O3
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.30
• IUPAC Name: 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
• SMILES: COc1ccn2c(C3CCN(C[C@H]4CN(C(CC5CCC5)C(=O)O)C[C@@H]4c4cccc(F)c4)CC3)cnc2c1
• InChI: InChI=1S/C31H39FN4O3/c1-39-26-10-13-36-29(17-33-30(36)16-26)22-8-11-34(12-9-22)18-24-19-35(28(31(37)38)14-21-4-2-5-21)20-27(24)23-6-3-7-25(32)15-23/h3,6-7,10,13,15-17,21-22,24,27-28H,2,4-5,8-9,11-12,14,18-20H2,1H3,(H,37,38)/t24-,27+,28?/m0/s1
• InChIKey: UCCAKZOQSVMYRM-LSSUXWNUSA-N
• XLogP: 5.02
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The IUPAC name of 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid (CID 142020840) is 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is COc1ccn2c(C3CCN(C[C@H]4CN(C(CC5CCC5)C(=O)O)C[C@@H]4c4cccc(F)c4)CC3)cnc2c1.

What is the InChIKey of 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

The InChIKey is UCCAKZOQSVMYRM-LSSUXWNUSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-39-26-10-13-36-29(17-33-30(36)16-26)22-8-11-34(12-9-22)18-24-19-35(28(31(37)38)14-21-4-2-5-21)20-27(24)23-6-3-7-25(32)15-23/h3,6-7,10,13,15-17,21-22,24,27-28H,2,4-5,8-9,11-12,14,18-20H2,1H3,(H,37,38)/t24-,27+,28?/m0/s1.

What are the key properties of 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid?

3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 534.68 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 142020840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).