4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide

C23H24F3N9O2 — CID 121409617

About 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide

4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409617) has the molecular formula C23H24F3N9O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide
• PubChem CID: 121409617
• Molecular Formula: C23H24F3N9O2
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.20
• IUPAC Name: 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide
• SMILES: CC(NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N9O2/c1-13(23(24,25)26)29-19(36)18-30-20(32-21(31-18)37-12-22(11-27)6-7-22)35-9-4-14(5-10-35)16-15-3-2-8-28-17(15)34-33-16/h2-3,8,13-14H,4-7,9-10,12H2,1H3,(H,29,36)(H,28,33,34)
• InChIKey: JWCUNLMRUVZSCV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 145.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide (CID 121409617) is 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide is CC(NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(F)(F)F.

What is the InChIKey of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide?

The InChIKey is JWCUNLMRUVZSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N9O2/c1-13(23(24,25)26)29-19(36)18-30-20(32-21(31-18)37-12-22(11-27)6-7-22)35-9-4-14(5-10-35)16-15-3-2-8-28-17(15)34-33-16/h2-3,8,13-14H,4-7,9-10,12H2,1H3,(H,29,36)(H,28,33,34).

What are the key properties of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide?

4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).