3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C20H20ClF5N4O2S — CID 169124694

IUPAC3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)cnc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H20ClF5N4O2S/c1-33(27,32)13-5-2-4-12(10-13)29-18(31)15-14(11-28-17(16(15)21)20(24,25)26)30-8-3-6-19(22,23)7-9-30/h2,4-5,10-11,27H,3,6-9H2,1H3,(H,29,31)/t33-/m0/s1
InChIKeyWHGNTYVFEGULER-XIFFEERXSA-N
MW510.92 g/mol
LogP5.67
Rot. Bonds4

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

3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 169124694) has the molecular formula C20H20ClF5N4O2S and a molecular weight of 510.92 g/mol. Its IUPAC name is 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID169124694
Molecular FormulaC20H20ClF5N4O2S
Molecular Weight510.92 g/mol
Exact Mass510.09
IUPAC Name3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES[H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)cnc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H20ClF5N4O2S/c1-33(27,32)13-5-2-4-12(10-13)29-18(31)15-14(11-28-17(16(15)21)20(24,25)26)30-8-3-6-19(22,23)7-9-30/h2,4-5,10-11,27H,3,6-9H2,1H3,(H,29,31)/t33-/m0/s1
InChIKeyWHGNTYVFEGULER-XIFFEERXSA-N
XLogP5.67
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.92
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 169124694) is 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is [H]N=[S@@](C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)cnc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is WHGNTYVFEGULER-XIFFEERXSA-N. The full InChI is InChI=1S/C20H20ClF5N4O2S/c1-33(27,32)13-5-2-4-12(10-13)29-18(31)15-14(11-28-17(16(15)21)20(24,25)26)30-8-3-6-19(22,23)7-9-30/h2,4-5,10-11,27H,3,6-9H2,1H3,(H,29,31)/t33-/m0/s1.
What are the key properties of 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 510.92 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 169124694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).