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

C25H21F2N9O — CID 134455656

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

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile (PubChem CID 134455656) has the molecular formula C25H21F2N9O and a molecular weight of 501.50 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile
• PubChem CID: 134455656
• Molecular Formula: C25H21F2N9O
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.18
• IUPAC Name: 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cc(C)cc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1ccn(C)n1
• InChI: InChI=1S/C25H21F2N9O/c1-13-9-14(12-28)29-19(10-13)31-20-11-18(21-24(32-20)34-25(33-21)23(26)27)30-17-6-4-5-15(22(17)37-3)16-7-8-36(2)35-16/h4-11,23H,1-3H3,(H3,29,30,31,32,33,34)
• InChIKey: JZSPSWIMYHCZLM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 129.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile (CID 134455656) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-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-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile?

The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cc(C)cc(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1ccn(C)n1.

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

The InChIKey is JZSPSWIMYHCZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N9O/c1-13-9-14(12-28)29-19(10-13)31-20-11-18(21-24(32-20)34-25(33-21)23(26)27)30-17-6-4-5-15(22(17)37-3)16-7-8-36(2)35-16/h4-11,23H,1-3H3,(H3,29,30,31,32,33,34).

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

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile has a molecular weight of 501.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 134455656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).