5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C31H28F3N5O3 — CID 118390559

IUPAC5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C#N)CCCC4)c3)cc12
InChIInChI=1S/C31H28F3N5O3/c1-18-8-10-19(11-9-18)25-24(28(41)36-2)23-15-22(26(38-29(23)42-25)37-17-31(32,33)34)20-6-5-7-21(14-20)27(40)39-30(16-35)12-3-4-13-30/h5-11,14-15H,3-4,12-13,17H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)
InChIKeyWZKPGCZJMNTFKV-UHFFFAOYSA-N
MW575.59 g/mol
LogP6.37
Rot. Bonds7

About 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390559) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118390559
Molecular FormulaC31H28F3N5O3
Molecular Weight575.59 g/mol
Exact Mass575.21
IUPAC Name5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C#N)CCCC4)c3)cc12
InChIInChI=1S/C31H28F3N5O3/c1-18-8-10-19(11-9-18)25-24(28(41)36-2)23-15-22(26(38-29(23)42-25)37-17-31(32,33)34)20-6-5-7-21(14-20)27(40)39-30(16-35)12-3-4-13-30/h5-11,14-15H,3-4,12-13,17H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)
InChIKeyWZKPGCZJMNTFKV-UHFFFAOYSA-N
XLogP6.37
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390559) is 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(C#N)CCCC4)c3)cc12.
What is the InChIKey of 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WZKPGCZJMNTFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c1-18-8-10-19(11-9-18)25-24(28(41)36-2)23-15-22(26(38-29(23)42-25)37-17-31(32,33)34)20-6-5-7-21(14-20)27(40)39-30(16-35)12-3-4-13-30/h5-11,14-15H,3-4,12-13,17H2,1-2H3,(H,36,41)(H,37,38)(H,39,40).
What are the key properties of 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 6.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1-cyanocyclopentyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).