7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

C25H24FN5O3 — CID 134603888

About 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid (PubChem CID 134603888) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
• PubChem CID: 134603888
• Molecular Formula: C25H24FN5O3
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.19
• IUPAC Name: 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
• SMILES: NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1
• InChI: InChI=1S/C25H24FN5O3/c26-21-10-19-22(11-23(21)29-9-6-17(12-27)14-29)30(15-20(24(19)32)25(33)34)13-16-2-4-18(5-3-16)31-8-1-7-28-31/h1-5,7-8,10-11,15,17H,6,9,12-14,27H2,(H,33,34)/t17-/m0/s1
• InChIKey: BNWFPSQVEOUBEH-KRWDZBQOSA-N
• XLogP: 2.86
• TPSA: 106.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?

The IUPAC name of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid (CID 134603888) is 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid is NC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3Cc2ccc(-n3cccn3)cc2)C1.

What is the InChIKey of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?

The InChIKey is BNWFPSQVEOUBEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24FN5O3/c26-21-10-19-22(11-23(21)29-9-6-17(12-27)14-29)30(15-20(24(19)32)25(33)34)13-16-2-4-18(5-3-16)31-8-1-7-28-31/h1-5,7-8,10-11,15,17H,6,9,12-14,27H2,(H,33,34)/t17-/m0/s1.

What are the key properties of 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid?

7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid has a molecular weight of 461.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 134603888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).