2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C19H18F5N5O3S — CID 146525661

IUPAC2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@]12CCN(c3ncc(C(F)(F)F)cc3C(=O)Nc3ccnc(S(N)(=O)=O)c3)C[C@H]1C2(F)F
InChIInChI=1S/C19H18F5N5O3S/c1-17-3-5-29(9-13(17)18(17,20)21)15-12(6-10(8-27-15)19(22,23)24)16(30)28-11-2-4-26-14(7-11)33(25,31)32/h2,4,6-8,13H,3,5,9H2,1H3,(H2,25,31,32)(H,26,28,30)/t13-,17+/m1/s1
InChIKeyKDDFGHPBJYXDJU-DYVFJYSZSA-N
MW491.44 g/mol
LogP2.88
Rot. Bonds4

About 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146525661) has the molecular formula C19H18F5N5O3S and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146525661
Molecular FormulaC19H18F5N5O3S
Molecular Weight491.44 g/mol
Exact Mass491.11
IUPAC Name2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@]12CCN(c3ncc(C(F)(F)F)cc3C(=O)Nc3ccnc(S(N)(=O)=O)c3)C[C@H]1C2(F)F
InChIInChI=1S/C19H18F5N5O3S/c1-17-3-5-29(9-13(17)18(17,20)21)15-12(6-10(8-27-15)19(22,23)24)16(30)28-11-2-4-26-14(7-11)33(25,31)32/h2,4,6-8,13H,3,5,9H2,1H3,(H2,25,31,32)(H,26,28,30)/t13-,17+/m1/s1
InChIKeyKDDFGHPBJYXDJU-DYVFJYSZSA-N
XLogP2.88
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 146525661) is 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is C[C@]12CCN(c3ncc(C(F)(F)F)cc3C(=O)Nc3ccnc(S(N)(=O)=O)c3)C[C@H]1C2(F)F.
What is the InChIKey of 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KDDFGHPBJYXDJU-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H18F5N5O3S/c1-17-3-5-29(9-13(17)18(17,20)21)15-12(6-10(8-27-15)19(22,23)24)16(30)28-11-2-4-26-14(7-11)33(25,31)32/h2,4,6-8,13H,3,5,9H2,1H3,(H2,25,31,32)(H,26,28,30)/t13-,17+/m1/s1.
What are the key properties of 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6S)-7,7-difluoro-6-methyl-3-azabicyclo[4.1.0]heptan-3-yl]-N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).