6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid

C28H28ClFN4O4 — CID 58334833

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(NCc3ccccn3)nc21
InChIInChI=1S/C28H28ClFN4O4/c1-28(2,3)22(15-35)34-14-20(27(37)38)24(36)19-12-17(11-16-7-6-9-21(29)23(16)30)25(33-26(19)34)32-13-18-8-4-5-10-31-18/h4-10,12,14,22,35H,11,13,15H2,1-3H3,(H,32,33)(H,37,38)/t22-/m1/s1
InChIKeyURERMLYZYZQYDI-JOCHJYFZSA-N
MW539.01 g/mol
LogP5.06
Rot. Bonds8

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 58334833) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid
PubChem CID58334833
Molecular FormulaC28H28ClFN4O4
Molecular Weight539.01 g/mol
Exact Mass538.18
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(NCc3ccccn3)nc21
InChIInChI=1S/C28H28ClFN4O4/c1-28(2,3)22(15-35)34-14-20(27(37)38)24(36)19-12-17(11-16-7-6-9-21(29)23(16)30)25(33-26(19)34)32-13-18-8-4-5-10-31-18/h4-10,12,14,22,35H,11,13,15H2,1-3H3,(H,32,33)(H,37,38)/t22-/m1/s1
InChIKeyURERMLYZYZQYDI-JOCHJYFZSA-N
XLogP5.06
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid (CID 58334833) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(NCc3ccccn3)nc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is URERMLYZYZQYDI-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-28(2,3)22(15-35)34-14-20(27(37)38)24(36)19-12-17(11-16-7-6-9-21(29)23(16)30)25(33-26(19)34)32-13-18-8-4-5-10-31-18/h4-10,12,14,22,35H,11,13,15H2,1-3H3,(H,32,33)(H,37,38)/t22-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 539.01 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-(pyridin-2-ylmethylamino)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).