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

C27H26F2N12O2 — CID 134455527

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]-3-methylpyrazine-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]-3-methylpyrazine-2-carbonitrile (PubChem CID 134455527) has the molecular formula C27H26F2N12O2 and a molecular weight of 588.58 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]-3-methylpyrazine-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]-3-methylpyrazine-2-carbonitrile
• PubChem CID: 134455527
• Molecular Formula: C27H26F2N12O2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.23
• 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]-3-methylpyrazine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cnc(C)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C27H26F2N12O2/c1-14-18(12-30)33-20(13-31-14)34-19-11-17(32-16-8-6-7-15(23(16)42-3)25-37-39-40(2)38-25)22-26(35-19)41(27(36-22)24(28)29)21-9-4-5-10-43-21/h6-8,11,13,21,24H,4-5,9-10H2,1-3H3,(H2,32,33,34,35)
• InChIKey: AVWMXFCFXSIDBI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 166.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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]-3-methylpyrazine-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]-3-methylpyrazine-2-carbonitrile (CID 134455527) 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]-3-methylpyrazine-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]-3-methylpyrazine-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]-3-methylpyrazine-2-carbonitrile is COc1c(Nc2cc(Nc3cnc(C)c(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]-3-methylpyrazine-2-carbonitrile?

The InChIKey is AVWMXFCFXSIDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N12O2/c1-14-18(12-30)33-20(13-31-14)34-19-11-17(32-16-8-6-7-15(23(16)42-3)25-37-39-40(2)38-25)22-26(35-19)41(27(36-22)24(28)29)21-9-4-5-10-43-21/h6-8,11,13,21,24H,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]-3-methylpyrazine-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]-3-methylpyrazine-2-carbonitrile has a molecular weight of 588.58 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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]-3-methylpyrazine-2-carbonitrile is sourced from PubChem (CID 134455527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).