N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide

C19H16ClF5N4O2S — CID 176693953

IUPACN-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESN#S(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)cnc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C19H16ClF5N4O2S/c20-15-14(17(30)28-11-3-1-4-12(9-11)32(26)31)13(10-27-16(15)19(23,24)25)29-7-2-5-18(21,22)6-8-29/h1,3-4,9-10H,2,5-8H2,(H,28,30)
InChIKeyWWSPGQUKOPJDEP-UHFFFAOYSA-N
MW494.87 g/mol
LogP5.22
Rot. Bonds3

About N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 176693953) has the molecular formula C19H16ClF5N4O2S and a molecular weight of 494.87 g/mol. Its IUPAC name is N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID176693953
Molecular FormulaC19H16ClF5N4O2S
Molecular Weight494.87 g/mol
Exact Mass494.06
IUPAC NameN-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESN#S(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)cnc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C19H16ClF5N4O2S/c20-15-14(17(30)28-11-3-1-4-12(9-11)32(26)31)13(10-27-16(15)19(23,24)25)29-7-2-5-18(21,22)6-8-29/h1,3-4,9-10H,2,5-8H2,(H,28,30)
InChIKeyWWSPGQUKOPJDEP-UHFFFAOYSA-N
XLogP5.22
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.87
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169123723
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124791
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176694743
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169123983
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
CID 169124651

Frequently Asked Questions

What is the IUPAC name of N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide (CID 176693953) is N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide is N#S(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)cnc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is WWSPGQUKOPJDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF5N4O2S/c20-15-14(17(30)28-11-3-1-4-12(9-11)32(26)31)13(10-27-16(15)19(23,24)25)29-7-2-5-18(21,22)6-8-29/h1,3-4,9-10H,2,5-8H2,(H,28,30).
What are the key properties of N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 494.87 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 176693953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).