6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C29H27F2N9O2 — CID 134455646

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455646) has the molecular formula C29H27F2N9O2 and a molecular weight of 571.59 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134455646
• Molecular Formula: C29H27F2N9O2
• Molecular Weight: 571.59 g/mol
• Exact Mass: 571.23
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-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-c1ccn(C)n1
• InChI: InChI=1S/C29H27F2N9O2/c1-39-13-12-19(38-39)18-8-6-9-20(26(18)41-2)34-21-15-23(35-22-10-5-7-17(16-32)33-22)36-28-25(21)37-29(27(30)31)40(28)24-11-3-4-14-42-24/h5-10,12-13,15,24,27H,3-4,11,14H2,1-2H3,(H2,33,34,35,36)
• InChIKey: AFLRHBXVJHAYGP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455646) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-c1ccn(C)n1.

What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is AFLRHBXVJHAYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N9O2/c1-39-13-12-19(38-39)18-8-6-9-20(26(18)41-2)34-21-15-23(35-22-10-5-7-17(16-32)33-22)36-28-25(21)37-29(27(30)31)40(28)24-11-3-4-14-42-24/h5-10,12-13,15,24,27H,3-4,11,14H2,1-2H3,(H2,33,34,35,36).

What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 571.59 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).