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

C29H27F2N9 — CID 170762064

About 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[2-(4-fluorophenyl)propan-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-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile (PubChem CID 170762064) has the molecular formula C29H27F2N9 and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[2-(4-fluorophenyl)propan-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-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
• PubChem CID: 170762064
• Molecular Formula: C29H27F2N9
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile
• SMILES: Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C(C)(C)c4ccc(F)cc4)cc3c2)CC1
• InChI: InChI=1S/C29H27F2N9/c1-28(2,22-4-6-23(30)7-5-22)40-17-21-14-20(16-34-26(21)37-40)24-25(19(15-32)8-11-33-24)39-12-9-29(31,10-13-39)27-36-35-18-38(27)3/h4-8,11,14,16-18H,9-10,12-13H2,1-3H3
• InChIKey: FTYYZLSQXCEJCR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 101.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.88
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-[2-(4-fluorophenyl)propan-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-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile (CID 170762064) is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[2-(4-fluorophenyl)propan-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-[2-(4-fluorophenyl)propan-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-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile is Cn1cnnc1C1(F)CCN(c2c(C#N)ccnc2-c2cnc3nn(C(C)(C)c4ccc(F)cc4)cc3c2)CC1.

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

The InChIKey is FTYYZLSQXCEJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N9/c1-28(2,22-4-6-23(30)7-5-22)40-17-21-14-20(16-34-26(21)37-40)24-25(19(15-32)8-11-33-24)39-12-9-29(31,10-13-39)27-36-35-18-38(27)3/h4-8,11,14,16-18H,9-10,12-13H2,1-3H3.

What are the key properties of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[2-[2-(4-fluorophenyl)propan-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-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile has a molecular weight of 539.59 g/mol, XLogP of 4.88, 5 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-[2-(4-fluorophenyl)propan-2-yl]pyrazolo[3,4-b]pyridin-5-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 170762064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).