2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

C21H20F5N5O3S — CID 146525856

IUPAC2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)n1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c2cnccc21
InChIInChI=1S/C21H20F5N5O3S/c1-35(33,34)31-12-16(15-11-27-6-3-17(15)31)29-19(32)14-9-13(21(24,25)26)10-28-18(14)30-7-2-4-20(22,23)5-8-30/h3,6,9-12H,2,4-5,7-8H2,1H3,(H,29,32)
InChIKeyNLXJURXOFXCNPM-UHFFFAOYSA-N
MW517.48 g/mol
LogP4.14
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525856) has the molecular formula C21H20F5N5O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525856
Molecular FormulaC21H20F5N5O3S
Molecular Weight517.48 g/mol
Exact Mass517.12
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)n1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c2cnccc21
InChIInChI=1S/C21H20F5N5O3S/c1-35(33,34)31-12-16(15-11-27-6-3-17(15)31)29-19(32)14-9-13(21(24,25)26)10-28-18(14)30-7-2-4-20(22,23)5-8-30/h3,6,9-12H,2,4-5,7-8H2,1H3,(H,29,32)
InChIKeyNLXJURXOFXCNPM-UHFFFAOYSA-N
XLogP4.14
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525856) is 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)n1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(F)(F)CC2)c2cnccc21.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NLXJURXOFXCNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N5O3S/c1-35(33,34)31-12-16(15-11-27-6-3-17(15)31)29-19(32)14-9-13(21(24,25)26)10-28-18(14)30-7-2-4-20(22,23)5-8-30/h3,6,9-12H,2,4-5,7-8H2,1H3,(H,29,32).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-(1-methylsulfonylpyrrolo[3,2-c]pyridin-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).