6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C25H22ClF2N7O3S — CID 134455724

IUPAC6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C25H22ClF2N7O3S/c1-39(36,37)18-11-14(26)8-9-16(18)31-17-12-20(32-19-6-4-5-15(13-29)30-19)33-24-22(17)34-25(23(27)28)35(24)21-7-2-3-10-38-21/h4-6,8-9,11-12,21,23H,2-3,7,10H2,1H3,(H2,30,31,32,33)
InChIKeyPKBKNJQEXAAFSR-UHFFFAOYSA-N
MW574.01 g/mol
LogP5.88
Rot. Bonds7

About 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455724) has the molecular formula C25H22ClF2N7O3S and a molecular weight of 574.01 g/mol. Its IUPAC name is 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
PubChem CID134455724
Molecular FormulaC25H22ClF2N7O3S
Molecular Weight574.01 g/mol
Exact Mass573.12
IUPAC Name6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C25H22ClF2N7O3S/c1-39(36,37)18-11-14(26)8-9-16(18)31-17-12-20(32-19-6-4-5-15(13-29)30-19)33-24-22(17)34-25(23(27)28)35(24)21-7-2-3-10-38-21/h4-6,8-9,11-12,21,23H,2-3,7,10H2,1H3,(H2,30,31,32,33)
InChIKeyPKBKNJQEXAAFSR-UHFFFAOYSA-N
XLogP5.88
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.01
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455724) is 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is CS(=O)(=O)c1cc(Cl)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
The InChIKey is PKBKNJQEXAAFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N7O3S/c1-39(36,37)18-11-14(26)8-9-16(18)31-17-12-20(32-19-6-4-5-15(13-29)30-19)33-24-22(17)34-25(23(27)28)35(24)21-7-2-3-10-38-21/h4-6,8-9,11-12,21,23H,2-3,7,10H2,1H3,(H2,30,31,32,33).
What are the key properties of 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?
6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 574.01 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).