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

C28H27F2N11O2 — CID 134456322

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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile (PubChem CID 134456322) has the molecular formula C28H27F2N11O2 and a molecular weight of 587.60 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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile
• PubChem CID: 134456322
• Molecular Formula: C28H27F2N11O2
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.23
• 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]-4-methylpyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cc(C)cc(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C28H27F2N11O2/c1-15-11-16(14-31)32-20(12-15)34-21-13-19(33-18-8-6-7-17(24(18)42-3)26-37-39-40(2)38-26)23-27(35-21)41(28(36-23)25(29)30)22-9-4-5-10-43-22/h6-8,11-13,22,25H,4-5,9-10H2,1-3H3,(H2,32,33,34,35)
• InChIKey: JOAJEPUVPAXHRV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	5.33
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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile (CID 134456322) 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]-4-methylpyridine-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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cc(C)cc(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]-4-methylpyridine-2-carbonitrile?

The InChIKey is JOAJEPUVPAXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N11O2/c1-15-11-16(14-31)32-20(12-15)34-21-13-19(33-18-8-6-7-17(24(18)42-3)26-37-39-40(2)38-26)23-27(35-21)41(28(36-23)25(29)30)22-9-4-5-10-43-22/h6-8,11-13,22,25H,4-5,9-10H2,1-3H3,(H2,32,33,34,35).

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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile has a molecular weight of 587.60 g/mol, XLogP of 5.33, 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]-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 134456322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).