4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile

C23H25F2N9O — CID 171551201

About 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile

4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile (PubChem CID 171551201) has the molecular formula C23H25F2N9O and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile
• PubChem CID: 171551201
• Molecular Formula: C23H25F2N9O
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.22
• IUPAC Name: 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile
• SMILES: Cc1nc2ccc(-c3cc(O)n4nc(NC5CCC(C)(C#N)CC5)nc(N)c34)nc2n1CC(F)F
• InChI: InChI=1S/C23H25F2N9O/c1-12-28-16-4-3-15(30-21(16)33(12)10-17(24)25)14-9-18(35)34-19(14)20(27)31-22(32-34)29-13-5-7-23(2,11-26)8-6-13/h3-4,9,13,17,35H,5-8,10H2,1-2H3,(H3,27,29,31,32)
• InChIKey: CDYYRIKDPVCFHR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 142.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile?

The IUPAC name of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile (CID 171551201) is 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile?

The canonical SMILES for 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile is Cc1nc2ccc(-c3cc(O)n4nc(NC5CCC(C)(C#N)CC5)nc(N)c34)nc2n1CC(F)F.

What is the InChIKey of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile?

The InChIKey is CDYYRIKDPVCFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N9O/c1-12-28-16-4-3-15(30-21(16)33(12)10-17(24)25)14-9-18(35)34-19(14)20(27)31-22(32-34)29-13-5-7-23(2,11-26)8-6-13/h3-4,9,13,17,35H,5-8,10H2,1-2H3,(H3,27,29,31,32).

What are the key properties of 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile?

4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile has a molecular weight of 481.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-7-hydroxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 171551201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).