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

C16H15ClFN5O3S — CID 45262485

IUPAC7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1
InChIInChI=1S/C16H14FN5O3S.ClH/c17-11-5-9-12(23)10(15(24)25)7-22(16-19-2-4-26-16)13(9)20-14(11)21-3-1-8(18)6-21;/h2,4-5,7-8H,1,3,6,18H2,(H,24,25);1H/t8-;/m0./s1
InChIKeyXBTHBHWFGMNSBA-QRPNPIFTSA-N
MW411.85 g/mol
LogP1.64
Rot. Bonds3

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

7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 45262485) has the molecular formula C16H15ClFN5O3S and a molecular weight of 411.85 g/mol. Its IUPAC name is 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID45262485
Molecular FormulaC16H15ClFN5O3S
Molecular Weight411.85 g/mol
Exact Mass411.06
IUPAC Name7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1
InChIInChI=1S/C16H14FN5O3S.ClH/c17-11-5-9-12(23)10(15(24)25)7-22(16-19-2-4-26-16)13(9)20-14(11)21-3-1-8(18)6-21;/h2,4-5,7-8H,1,3,6,18H2,(H,24,25);1H/t8-;/m0./s1
InChIKeyXBTHBHWFGMNSBA-QRPNPIFTSA-N
XLogP1.64
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 45262485) is 7-[(3S)-3-aminopyrrolidin-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-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cl.N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C1.
What is the InChIKey of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is XBTHBHWFGMNSBA-QRPNPIFTSA-N. The full InChI is InChI=1S/C16H14FN5O3S.ClH/c17-11-5-9-12(23)10(15(24)25)7-22(16-19-2-4-26-16)13(9)20-14(11)21-3-1-8(18)6-21;/h2,4-5,7-8H,1,3,6,18H2,(H,24,25);1H/t8-;/m0./s1.
What are the key properties of 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 411.85 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).