2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H24F5N5O3S — CID 176694105

IUPAC2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(OC)c2C)ccn1
InChIInChI=1S/C21H24F5N5O3S/c1-12-15(19(32)29-13-5-8-28-14(11-13)35(3,27)33)18(30-17(16(12)34-2)21(24,25)26)31-9-4-6-20(22,23)7-10-31/h5,8,11,27H,4,6-7,9-10H2,1-3H3,(H,28,29,32)
InChIKeyWZKSFNLWPLMBFW-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.73
Rot. Bonds5

About 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176694105) has the molecular formula C21H24F5N5O3S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176694105
Molecular FormulaC21H24F5N5O3S
Molecular Weight521.51 g/mol
Exact Mass521.15
IUPAC Name2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(OC)c2C)ccn1
InChIInChI=1S/C21H24F5N5O3S/c1-12-15(19(32)29-13-5-8-28-14(11-13)35(3,27)33)18(30-17(16(12)34-2)21(24,25)26)31-9-4-6-20(22,23)7-10-31/h5,8,11,27H,4,6-7,9-10H2,1-3H3,(H,28,29,32)
InChIKeyWZKSFNLWPLMBFW-UHFFFAOYSA-N
XLogP4.73
TPSA108.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 176694105) is 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(OC)c2C)ccn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is WZKSFNLWPLMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N5O3S/c1-12-15(19(32)29-13-5-8-28-14(11-13)35(3,27)33)18(30-17(16(12)34-2)21(24,25)26)31-9-4-6-20(22,23)7-10-31/h5,8,11,27H,4,6-7,9-10H2,1-3H3,(H,28,29,32).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176694105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).