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

C27H25F2N11O2 — CID 134455652

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

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455652) has the molecular formula C27H25F2N11O2 and a molecular weight of 573.57 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134455652
• Molecular Formula: C27H25F2N11O2
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.22
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C27H25F2N11O2/c1-39-37-25(36-38-39)16-8-6-9-17(23(16)41-2)32-18-13-20(33-19-10-5-7-15(14-30)31-19)34-26-22(18)35-27(24(28)29)40(26)21-11-3-4-12-42-21/h5-10,13,21,24H,3-4,11-12H2,1-2H3,(H2,31,32,33,34)
• InChIKey: ZQSLGLFOYWTYFE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455652) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cccc(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is ZQSLGLFOYWTYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N11O2/c1-39-37-25(36-38-39)16-8-6-9-17(23(16)41-2)32-18-13-20(33-19-10-5-7-15(14-30)31-19)34-26-22(18)35-27(24(28)29)40(26)21-11-3-4-12-42-21/h5-10,13,21,24H,3-4,11-12H2,1-2H3,(H2,31,32,33,34).

What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 573.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).