4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid

C25H31ClN2O3 — CID 44553327

About 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 44553327) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 44553327
• Molecular Formula: C25H31ClN2O3
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.20
• IUPAC Name: 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid
• SMILES: CC(C)[C@@H]1CCCN1Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H31ClN2O3/c1-16(2)22-4-3-12-27(22)15-23-20(18-9-10-18)14-21(26)24(29)28(23)13-11-17-5-7-19(8-6-17)25(30)31/h5-8,14,16,18,22H,3-4,9-13,15H2,1-2H3,(H,30,31)/t22-/m0/s1
• InChIKey: AKWNPBIXBOALJM-QFIPXVFZSA-N
• XLogP: 4.94
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid (CID 44553327) is 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid is CC(C)[C@@H]1CCCN1Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is AKWNPBIXBOALJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-16(2)22-4-3-12-27(22)15-23-20(18-9-10-18)14-21(26)24(29)28(23)13-11-17-5-7-19(8-6-17)25(30)31/h5-8,14,16,18,22H,3-4,9-13,15H2,1-2H3,(H,30,31)/t22-/m0/s1.

What are the key properties of 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 442.99 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-chloro-5-cyclopropyl-2-oxo-6-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 44553327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).