6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile

C25H22F3N7O4S — CID 134455336

IUPAC6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2ccc(OC3CCOCC3)c(C#N)n2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C25H22F3N7O4S/c1-40(36,37)19-10-13(26)2-3-15(19)30-16-11-21(33-24-22(16)34-25(35-24)23(27)28)32-20-5-4-18(17(12-29)31-20)39-14-6-8-38-9-7-14/h2-5,10-11,14,23H,6-9H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyCHGPLXZZSHYWSI-UHFFFAOYSA-N
MW573.56 g/mol
LogP4.75
Rot. Bonds8

About 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile (PubChem CID 134455336) has the molecular formula C25H22F3N7O4S and a molecular weight of 573.56 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
PubChem CID134455336
Molecular FormulaC25H22F3N7O4S
Molecular Weight573.56 g/mol
Exact Mass573.14
IUPAC Name6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2ccc(OC3CCOCC3)c(C#N)n2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C25H22F3N7O4S/c1-40(36,37)19-10-13(26)2-3-15(19)30-16-11-21(33-24-22(16)34-25(35-24)23(27)28)32-20-5-4-18(17(12-29)31-20)39-14-6-8-38-9-7-14/h2-5,10-11,14,23H,6-9H2,1H3,(H3,30,31,32,33,34,35)
InChIKeyCHGPLXZZSHYWSI-UHFFFAOYSA-N
XLogP4.75
TPSA154.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile (CID 134455336) is 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile is CS(=O)(=O)c1cc(F)ccc1Nc1cc(Nc2ccc(OC3CCOCC3)c(C#N)n2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
The InChIKey is CHGPLXZZSHYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O4S/c1-40(36,37)19-10-13(26)2-3-15(19)30-16-11-21(33-24-22(16)34-25(35-24)23(27)28)32-20-5-4-18(17(12-29)31-20)39-14-6-8-38-9-7-14/h2-5,10-11,14,23H,6-9H2,1H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile has a molecular weight of 573.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).