7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C18H16ClF2N5O3 — CID 70285331

About 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 70285331) has the molecular formula C18H16ClF2N5O3 and a molecular weight of 423.81 g/mol. Its IUPAC name is 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 70285331
• Molecular Formula: C18H16ClF2N5O3
• Molecular Weight: 423.81 g/mol
• Exact Mass: 423.09
• IUPAC Name: 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
• SMILES: Cl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccncc2F)C1
• InChI: InChI=1S/C18H15F2N5O3.ClH/c19-12-5-10-15(26)11(18(27)28)8-25(14-1-3-22-6-13(14)20)16(10)23-17(12)24-4-2-9(21)7-24;/h1,3,5-6,8-9H,2,4,7,21H2,(H,27,28);1H/t9-;/m0./s1
• InChIKey: PSMOHQOLCUYBPY-FVGYRXGTSA-N
• XLogP: 1.72
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.81
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 70285331) is 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccncc2F)C1.

What is the InChIKey of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?

The InChIKey is PSMOHQOLCUYBPY-FVGYRXGTSA-N. The full InChI is InChI=1S/C18H15F2N5O3.ClH/c19-12-5-10-15(26)11(18(27)28)8-25(14-1-3-22-6-13(14)20)16(10)23-17(12)24-4-2-9(21)7-24;/h1,3,5-6,8-9H,2,4,7,21H2,(H,27,28);1H/t9-;/m0./s1.

What are the key properties of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 423.81 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70285331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).