7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H19F3N4O3 — CID 10252222

IUPAC7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIInChI=1S/C21H19F3N4O3/c1-10(25)11-4-5-27(8-11)20-16(24)7-13-18(29)14(21(30)31)9-28(19(13)26-20)17-3-2-12(22)6-15(17)23/h2-3,6-7,9-11H,4-5,8,25H2,1H3,(H,30,31)/t10-,11-/m1/s1
InChIKeyVMHBXZLMBJVYFA-GHMZBOCLSA-N
MW432.40 g/mol
LogP2.67
Rot. Bonds4

About 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10252222) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID10252222
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIInChI=1S/C21H19F3N4O3/c1-10(25)11-4-5-27(8-11)20-16(24)7-13-18(29)14(21(30)31)9-28(19(13)26-20)17-3-2-12(22)6-15(17)23/h2-3,6-7,9-11H,4-5,8,25H2,1H3,(H,30,31)/t10-,11-/m1/s1
InChIKeyVMHBXZLMBJVYFA-GHMZBOCLSA-N
XLogP2.67
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10252222) is 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is C[C@@H](N)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.
What is the InChIKey of 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is VMHBXZLMBJVYFA-GHMZBOCLSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-10(25)11-4-5-27(8-11)20-16(24)7-13-18(29)14(21(30)31)9-28(19(13)26-20)17-3-2-12(22)6-15(17)23/h2-3,6-7,9-11H,4-5,8,25H2,1H3,(H,30,31)/t10-,11-/m1/s1.
What are the key properties of 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[(1R)-1-aminoethyl]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10252222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).