2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C19H21F3N4O3S — CID 146525685

IUPAC2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1
InChIInChI=1S/C19H21F3N4O3S/c1-30(28,29)16-11-14(6-7-23-16)25-18(27)15-10-13(19(20,21)22)12-24-17(15)26-8-4-2-3-5-9-26/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,25,27)
InChIKeyBMTLJALUCFXJKS-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.53
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525685) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525685
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1
InChIInChI=1S/C19H21F3N4O3S/c1-30(28,29)16-11-14(6-7-23-16)25-18(27)15-10-13(19(20,21)22)12-24-17(15)26-8-4-2-3-5-9-26/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,25,27)
InChIKeyBMTLJALUCFXJKS-UHFFFAOYSA-N
XLogP3.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525685) is 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)ccn1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BMTLJALUCFXJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-30(28,29)16-11-14(6-7-23-16)25-18(27)15-10-13(19(20,21)22)12-24-17(15)26-8-4-2-3-5-9-26/h6-7,10-12H,2-5,8-9H2,1H3,(H,23,25,27).
What are the key properties of 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).