2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

C19H20F2N6O3S — CID 153490313

IUPAC2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILES[C-]#[N+]c1cc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)nc1C
InChIInChI=1S/C19H20F2N6O3S/c1-12-15(23-2)11-14(17(25-12)27-8-3-5-19(20,21)6-9-27)18(28)26-13-4-7-24-16(10-13)31(22,29)30/h4,7,10-11H,3,5-6,8-9H2,1H3,(H2,22,29,30)(H,24,26,28)
InChIKeyQFYRPVARIVBOIB-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.86
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 153490313) has the molecular formula C19H20F2N6O3S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID153490313
Molecular FormulaC19H20F2N6O3S
Molecular Weight450.47 g/mol
Exact Mass450.13
IUPAC Name2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILES[C-]#[N+]c1cc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)nc1C
InChIInChI=1S/C19H20F2N6O3S/c1-12-15(23-2)11-14(17(25-12)27-8-3-5-19(20,21)6-9-27)18(28)26-13-4-7-24-16(10-13)31(22,29)30/h4,7,10-11H,3,5-6,8-9H2,1H3,(H2,22,29,30)(H,24,26,28)
InChIKeyQFYRPVARIVBOIB-UHFFFAOYSA-N
XLogP2.86
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-yl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525973
5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525835
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146576273
2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 158871475
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 177101549
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 169264214
N-[2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-4-pyridinyl]-5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
CID 146526092
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyridine-3-carboxamide
CID 176693893

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 153490313) is 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is [C-]#[N+]c1cc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCCC(F)(F)CC2)nc1C.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is QFYRPVARIVBOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3S/c1-12-15(23-2)11-14(17(25-12)27-8-3-5-19(20,21)6-9-27)18(28)26-13-4-7-24-16(10-13)31(22,29)30/h4,7,10-11H,3,5-6,8-9H2,1H3,(H2,22,29,30)(H,24,26,28).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 153490313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).