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

C19H23ClF2N4O3 — CID 70382679

IUPAC1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCCNC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1F.Cl
InChIInChI=1S/C19H22F2N4O3.ClH/c1-2-22-6-10-7-24(9-15(10)21)18-14(20)5-12-16(26)13(19(27)28)8-25(11-3-4-11)17(12)23-18;/h5,8,10-11,15,22H,2-4,6-7,9H2,1H3,(H,27,28);1H/t10-,15+;/m0./s1
InChIKeyKXDKCZMJLOURCE-OEQYQXMYSA-N
MW428.87 g/mol
LogP2.37
Rot. Bonds6

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

1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 70382679) has the molecular formula C19H23ClF2N4O3 and a molecular weight of 428.87 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID70382679
Molecular FormulaC19H23ClF2N4O3
Molecular Weight428.87 g/mol
Exact Mass428.14
IUPAC Name1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCCNC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1F.Cl
InChIInChI=1S/C19H22F2N4O3.ClH/c1-2-22-6-10-7-24(9-15(10)21)18-14(20)5-12-16(26)13(19(27)28)8-25(11-3-4-11)17(12)23-18;/h5,8,10-11,15,22H,2-4,6-7,9H2,1H3,(H,27,28);1H/t10-,15+;/m0./s1
InChIKeyKXDKCZMJLOURCE-OEQYQXMYSA-N
XLogP2.37
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3S,4R)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383038
7-[(3S,4S,5R)-3-amino-4-ethyl-5-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20792060
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23125664
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862065
7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 66704788
ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 22837827
7-[3-[(2-aminoacetyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555586
1-cyclopropyl-6-fluoro-4-oxo-7-pyrrol-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 70462520
1-cyclopropyl-6-fluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67764507
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555529

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 70382679) is 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is CCNC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1F.Cl.
What is the InChIKey of 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is KXDKCZMJLOURCE-OEQYQXMYSA-N. The full InChI is InChI=1S/C19H22F2N4O3.ClH/c1-2-22-6-10-7-24(9-15(10)21)18-14(20)5-12-16(26)13(19(27)28)8-25(11-3-4-11)17(12)23-18;/h5,8,10-11,15,22H,2-4,6-7,9H2,1H3,(H,27,28);1H/t10-,15+;/m0./s1.
What are the key properties of 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 428.87 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70382679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).