2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

C25H26F5N5O — CID 169124791

IUPAC2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(-c3cnn(C)c3)c2C)c1
InChIInChI=1S/C25H26F5N5O/c1-15-6-4-7-18(12-15)32-23(36)20-16(2)19(17-13-31-34(3)14-17)21(25(28,29)30)33-22(20)35-10-5-8-24(26,27)9-11-35/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,32,36)
InChIKeyKTNFJZNLLLEFGA-UHFFFAOYSA-N
MW507.51 g/mol
LogP6.00
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169124791) has the molecular formula C25H26F5N5O and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID169124791
Molecular FormulaC25H26F5N5O
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(-c3cnn(C)c3)c2C)c1
InChIInChI=1S/C25H26F5N5O/c1-15-6-4-7-18(12-15)32-23(36)20-16(2)19(17-13-31-34(3)14-17)21(25(28,29)30)33-22(20)35-10-5-8-24(26,27)9-11-35/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,32,36)
InChIKeyKTNFJZNLLLEFGA-UHFFFAOYSA-N
XLogP6.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 169124791) is 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)nc(C(F)(F)F)c(-c3cnn(C)c3)c2C)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KTNFJZNLLLEFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O/c1-15-6-4-7-18(12-15)32-23(36)20-16(2)19(17-13-31-34(3)14-17)21(25(28,29)30)33-22(20)35-10-5-8-24(26,27)9-11-35/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,32,36).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 507.51 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169124791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).