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

C30H29F2N9O2 — CID 134455655

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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile (PubChem CID 134455655) has the molecular formula C30H29F2N9O2 and a molecular weight of 585.62 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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile
• PubChem CID: 134455655
• Molecular Formula: C30H29F2N9O2
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.24
• 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]-4-methylpyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3cc(C)cc(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1ccn(C)n1
• InChI: InChI=1S/C30H29F2N9O2/c1-17-13-18(16-33)34-23(14-17)36-24-15-22(35-21-8-6-7-19(27(21)42-3)20-10-11-40(2)39-20)26-29(37-24)41(30(38-26)28(31)32)25-9-4-5-12-43-25/h6-8,10-11,13-15,25,28H,4-5,9,12H2,1-3H3,(H2,34,35,36,37)
• InChIKey: XBZBQTSKAHRYTO-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	6.54
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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile (CID 134455655) 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]-4-methylpyridine-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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile is COc1c(Nc2cc(Nc3cc(C)cc(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]-4-methylpyridine-2-carbonitrile?

The InChIKey is XBZBQTSKAHRYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N9O2/c1-17-13-18(16-33)34-23(14-17)36-24-15-22(35-21-8-6-7-19(27(21)42-3)20-10-11-40(2)39-20)26-29(37-24)41(30(38-26)28(31)32)25-9-4-5-12-43-25/h6-8,10-11,13-15,25,28H,4-5,9,12H2,1-3H3,(H2,34,35,36,37).

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]-4-methylpyridine-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]-4-methylpyridine-2-carbonitrile has a molecular weight of 585.62 g/mol, XLogP of 6.54, 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]-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 134455655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).