6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide

C23H21ClF5N5O2S — CID 177101549

IUPAC6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc3cc(Cl)c(C(F)(F)F)cc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C23H21ClF5N5O2S/c1-37(30,36)19-11-14(3-6-31-19)32-21(35)15-9-13-10-17(24)16(23(27,28)29)12-18(13)33-20(15)34-7-2-4-22(25,26)5-8-34/h3,6,9-12,30H,2,4-5,7-8H2,1H3,(H,31,32,35)
InChIKeyNTTDPWVEAIUOEG-UHFFFAOYSA-N
MW561.96 g/mol
LogP6.22
Rot. Bonds4

About 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide

6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 177101549) has the molecular formula C23H21ClF5N5O2S and a molecular weight of 561.96 g/mol. Its IUPAC name is 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID177101549
Molecular FormulaC23H21ClF5N5O2S
Molecular Weight561.96 g/mol
Exact Mass561.10
IUPAC Name6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc3cc(Cl)c(C(F)(F)F)cc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C23H21ClF5N5O2S/c1-37(30,36)19-11-14(3-6-31-19)32-21(35)15-9-13-10-17(24)16(23(27,28)29)12-18(13)33-20(15)34-7-2-4-22(25,26)5-8-34/h3,6,9-12,30H,2,4-5,7-8H2,1H3,(H,31,32,35)
InChIKeyNTTDPWVEAIUOEG-UHFFFAOYSA-N
XLogP6.22
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105
2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 153490313
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide
CID 169124947
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-yl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525973
carbamoyl 4-[[5-cyano-2-(4,4-difluoropiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-sulfonate
CID 175605949
tert-butyl N-[[4-[[2-(4,4-difluoropiperidin-1-yl)-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]carbamate
CID 156902015
5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525835

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide (CID 177101549) is 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2cc3cc(Cl)c(C(F)(F)F)cc3nc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is NTTDPWVEAIUOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N5O2S/c1-37(30,36)19-11-14(3-6-31-19)32-21(35)15-9-13-10-17(24)16(23(27,28)29)12-18(13)33-20(15)34-7-2-4-22(25,26)5-8-34/h3,6,9-12,30H,2,4-5,7-8H2,1H3,(H,31,32,35).
What are the key properties of 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide?
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 561.96 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 177101549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).