7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C17H17ClFN5O3S — CID 45262555

IUPAC7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1N.Cl
InChIInChI=1S/C17H16FN5O3S.ClH/c1-8-5-22(7-12(8)19)15-11(18)4-9-13(24)10(16(25)26)6-23(14(9)21-15)17-20-2-3-27-17;/h2-4,6,8,12H,5,7,19H2,1H3,(H,25,26);1H/t8-,12-;/m0./s1
InChIKeyRBEJBJPQGYFGMR-DERRGAHOSA-N
MW425.87 g/mol
LogP1.88
Rot. Bonds3

About 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 45262555) has the molecular formula C17H17ClFN5O3S and a molecular weight of 425.87 g/mol. Its IUPAC name is 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID45262555
Molecular FormulaC17H17ClFN5O3S
Molecular Weight425.87 g/mol
Exact Mass425.07
IUPAC Name7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1N.Cl
InChIInChI=1S/C17H16FN5O3S.ClH/c1-8-5-22(7-12(8)19)15-11(18)4-9-13(24)10(16(25)26)6-23(14(9)21-15)17-20-2-3-27-17;/h2-4,6,8,12H,5,7,19H2,1H3,(H,25,26);1H/t8-,12-;/m0./s1
InChIKeyRBEJBJPQGYFGMR-DERRGAHOSA-N
XLogP1.88
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 45262555) is 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1N.Cl.
What is the InChIKey of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is RBEJBJPQGYFGMR-DERRGAHOSA-N. The full InChI is InChI=1S/C17H16FN5O3S.ClH/c1-8-5-22(7-12(8)19)15-11(18)4-9-13(24)10(16(25)26)6-23(14(9)21-15)17-20-2-3-27-17;/h2-4,6,8,12H,5,7,19H2,1H3,(H,25,26);1H/t8-,12-;/m0./s1.
What are the key properties of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 425.87 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).