1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile

C24H19F3N10O2 — CID 164558612

About 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile

1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile (PubChem CID 164558612) has the molecular formula C24H19F3N10O2 and a molecular weight of 536.48 g/mol. Its IUPAC name is 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile
• PubChem CID: 164558612
• Molecular Formula: C24H19F3N10O2
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile
• SMILES: Cn1c(Nc2cc(C(F)(F)F)n(C3CC4(COC4)C3)n2)nc2ncc(Oc3cnc4[nH]ncc4c3)c(C#N)c21
• InChI: InChI=1S/C24H19F3N10O2/c1-36-19-15(6-28)16(39-14-2-12-7-31-34-20(12)29-8-14)9-30-21(19)33-22(36)32-18-3-17(24(25,26)27)37(35-18)13-4-23(5-13)10-38-11-23/h2-3,7-9,13H,4-5,10-11H2,1H3,(H,29,31,34)(H,30,32,33,35)
• InChIKey: IXUIHVOSKSNPAW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 144.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile?

The IUPAC name of 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile (CID 164558612) is 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile.

What is the SMILES notation for 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile?

The canonical SMILES for 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile is Cn1c(Nc2cc(C(F)(F)F)n(C3CC4(COC4)C3)n2)nc2ncc(Oc3cnc4[nH]ncc4c3)c(C#N)c21.

What is the InChIKey of 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile?

The InChIKey is IXUIHVOSKSNPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N10O2/c1-36-19-15(6-28)16(39-14-2-12-7-31-34-20(12)29-8-14)9-30-21(19)33-22(36)32-18-3-17(24(25,26)27)37(35-18)13-4-23(5-13)10-38-11-23/h2-3,7-9,13H,4-5,10-11H2,1H3,(H,29,31,34)(H,30,32,33,35).

What are the key properties of 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile?

1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile has a molecular weight of 536.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[[1-(2-oxaspiro[3.3]heptan-6-yl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-6-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)imidazo[4,5-b]pyridine-7-carbonitrile is sourced from PubChem (CID 164558612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).