2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

C25H25F2N9O — CID 86766503

About 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide

2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 86766503) has the molecular formula C25H25F2N9O and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
• PubChem CID: 86766503
• Molecular Formula: C25H25F2N9O
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
• SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12
• InChI: InChI=1S/C25H25F2N9O/c1-14(2)23-22-20(35-12-19(31-13-35)15-9-32-34(3)11-15)6-7-29-25(22)36(33-23)16-4-5-17(24(28)37)18(8-16)30-10-21(26)27/h4-9,11-14,21,30H,10H2,1-3H3,(H2,28,37)
• InChIKey: YDDKOWXNBQYCLW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 121.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?

The IUPAC name of 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 86766503) is 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide.

What is the SMILES notation for 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?

The canonical SMILES for 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is CC(C)c1nn(-c2ccc(C(N)=O)c(NCC(F)F)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12.

What is the InChIKey of 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?

The InChIKey is YDDKOWXNBQYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O/c1-14(2)23-22-20(35-12-19(31-13-35)15-9-32-34(3)11-15)6-7-29-25(22)36(33-23)16-4-5-17(24(28)37)18(8-16)30-10-21(26)27/h4-9,11-14,21,30H,10H2,1-3H3,(H2,28,37).

What are the key properties of 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide?

2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 505.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 86766503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).