3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile

C24H23F4N9 — CID 170762058

About 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile (PubChem CID 170762058) has the molecular formula C24H23F4N9 and a molecular weight of 513.50 g/mol. Its IUPAC name is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
• PubChem CID: 170762058
• Molecular Formula: C24H23F4N9
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
• SMILES: Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C(C)(C)C(F)(F)F)cc3c2)CC1
• InChI: InChI=1S/C24H23F4N9/c1-22(2,24(26,27)28)37-13-17-10-16(12-31-20(17)34-37)18-19(15(11-29)4-7-30-18)36-8-5-23(25,6-9-36)21-33-32-14-35(21)3/h4,7,10,12-14H,5-6,8-9H2,1-3H3
• InChIKey: WONMMZPWEVXUHP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 101.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?

The IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile (CID 170762058) is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?

The canonical SMILES for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C(C)(C)C(F)(F)F)cc3c2)CC1.

What is the InChIKey of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?

The InChIKey is WONMMZPWEVXUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9/c1-22(2,24(26,27)28)37-13-17-10-16(12-31-20(17)34-37)18-19(15(11-29)4-7-30-18)36-8-5-23(25,6-9-36)21-33-32-14-35(21)3/h4,7,10,12-14H,5-6,8-9H2,1-3H3.

What are the key properties of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile?

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile has a molecular weight of 513.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 170762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).