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

C25H24F3N9 — CID 170762054

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

2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 170762054) has the molecular formula C25H24F3N9 and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
• PubChem CID: 170762054
• Molecular Formula: C25H24F3N9
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile
• SMILES: Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C4(C)CC(F)(F)C4)cc3c2)CC1
• InChI: InChI=1S/C25H24F3N9/c1-23(13-25(27,28)14-23)37-12-18-9-17(11-31-21(18)34-37)19-20(16(10-29)3-6-30-19)36-7-4-24(26,5-8-36)22-33-32-15-35(22)2/h3,6,9,11-12,15H,4-5,7-8,13-14H2,1-2H3
• InChIKey: LHEZDMQEYGOFFS-UHFFFAOYSA-N
• XLogP: 4.10
• 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	507.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile (CID 170762054) is 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile.

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

The canonical SMILES for 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C4(C)CC(F)(F)C4)cc3c2)CC1.

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

The InChIKey is LHEZDMQEYGOFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N9/c1-23(13-25(27,28)14-23)37-12-18-9-17(11-31-21(18)34-37)19-20(16(10-29)3-6-30-19)36-7-4-24(26,5-8-36)22-33-32-15-35(22)2/h3,6,9,11-12,15H,4-5,7-8,13-14H2,1-2H3.

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

2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 507.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-difluoro-1-methylcyclobutyl)pyrazolo[3,4-b]pyridin-5-yl]-3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 170762054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).