2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid

C20H17F3N4O3S — CID 169264144

IUPAC2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)c2cc3ccc(F)cc3nc2N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C20H17F3N4O3S/c21-12-3-2-11-8-13(17(28)26-19-25-15(10-31-19)18(29)30)16(24-14(11)9-12)27-6-1-4-20(22,23)5-7-27/h2-3,8-10H,1,4-7H2,(H,29,30)(H,25,26,28)
InChIKeyYFPBYRUZKIFQTP-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.41
Rot. Bonds4

About 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 169264144) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID169264144
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)c2cc3ccc(F)cc3nc2N2CCCC(F)(F)CC2)n1
InChIInChI=1S/C20H17F3N4O3S/c21-12-3-2-11-8-13(17(28)26-19-25-15(10-31-19)18(29)30)16(24-14(11)9-12)27-6-1-4-20(22,23)5-7-27/h2-3,8-10H,1,4-7H2,(H,29,30)(H,25,26,28)
InChIKeyYFPBYRUZKIFQTP-UHFFFAOYSA-N
XLogP4.41
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-7-fluoro-3-prop-1-en-2-ylquinoline
CID 170368069
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
2-[(2,3,4-trifluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858330
2-(4,4-difluoroazepan-1-yl)-6,7-difluoro-N-(6-oxo-1H-pyridazin-4-yl)quinoline-3-carboxamide
CID 177101520
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
2-(4,4-difluoroazepan-1-yl)-6,7-dimethoxyquinoline-3-carboxylic acid
CID 169264563
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
methyl 4-[[2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-fluoroquinoline-3-carbonyl]amino]pyridine-2-carboxylate
CID 169264103
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
CID 169264551
2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid (CID 169264144) is 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=O)c2cc3ccc(F)cc3nc2N2CCCC(F)(F)CC2)n1.
What is the InChIKey of 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YFPBYRUZKIFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c21-12-3-2-11-8-13(17(28)26-19-25-15(10-31-19)18(29)30)16(24-14(11)9-12)27-6-1-4-20(22,23)5-7-27/h2-3,8-10H,1,4-7H2,(H,29,30)(H,25,26,28).
What are the key properties of 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,4-difluoroazepan-1-yl)-7-fluoroquinoline-3-carbonyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169264144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).