3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid

C31H31ClFN5O3 — CID 175794104

About 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid

3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 175794104) has the molecular formula C31H31ClFN5O3 and a molecular weight of 576.07 g/mol. Its IUPAC name is 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid
• PubChem CID: 175794104
• Molecular Formula: C31H31ClFN5O3
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.21
• IUPAC Name: 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(CN(Cc2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)[C@H]2CCCN(c3cccnc3C(=O)O)C2)ccn1
• InChI: InChI=1S/C31H31ClFN5O3/c1-19-12-20(8-10-34-19)15-37(23-4-3-11-36(18-23)27-5-2-9-35-29(27)31(40)41)16-21-17-38(22-6-7-22)28-14-25(32)26(33)13-24(28)30(21)39/h2,5,8-10,12-14,17,22-23H,3-4,6-7,11,15-16,18H2,1H3,(H,40,41)/t23-/m0/s1
• InChIKey: YVMADWQTKVFTFO-QHCPKHFHSA-N
• XLogP: 5.60
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid (CID 175794104) is 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid is Cc1cc(CN(Cc2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)[C@H]2CCCN(c3cccnc3C(=O)O)C2)ccn1.

What is the InChIKey of 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid?

The InChIKey is YVMADWQTKVFTFO-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H31ClFN5O3/c1-19-12-20(8-10-34-19)15-37(23-4-3-11-36(18-23)27-5-2-9-35-29(27)31(40)41)16-21-17-38(22-6-7-22)28-14-25(32)26(33)13-24(28)30(21)39/h2,5,8-10,12-14,17,22-23H,3-4,6-7,11,15-16,18H2,1H3,(H,40,41)/t23-/m0/s1.

What are the key properties of 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid?

3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 576.07 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175794104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).