4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H27F3N8O3 — CID 122668791

About 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 122668791) has the molecular formula C30H27F3N8O3 and a molecular weight of 604.59 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 122668791
• Molecular Formula: C30H27F3N8O3
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.22
• IUPAC Name: 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: Cc1noc(C)c1C(=O)C1CCNC[C@@H]1c1nn(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccc12
• InChI: InChI=1S/C30H27F3N8O3/c1-15-24(16(2)44-40-15)27(42)20-8-10-35-14-22(20)25-21-9-12-37-28(34)26(21)41(39-25)19-5-3-17(4-6-19)29(43)38-23-13-18(7-11-36-23)30(31,32)33/h3-7,9,11-13,20,22,35H,8,10,14H2,1-2H3,(H2,34,37)(H,36,38,43)/t20?,22-/m0/s1
• InChIKey: HHTLRWUZLLIBNA-IAXKEJLGSA-N
• XLogP: 4.85
• TPSA: 153.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 122668791) is 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1noc(C)c1C(=O)C1CCNC[C@@H]1c1nn(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccc12.

What is the InChIKey of 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is HHTLRWUZLLIBNA-IAXKEJLGSA-N. The full InChI is InChI=1S/C30H27F3N8O3/c1-15-24(16(2)44-40-15)27(42)20-8-10-35-14-22(20)25-21-9-12-37-28(34)26(21)41(39-25)19-5-3-17(4-6-19)29(43)38-23-13-18(7-11-36-23)30(31,32)33/h3-7,9,11-13,20,22,35H,8,10,14H2,1-2H3,(H2,34,37)(H,36,38,43)/t20?,22-/m0/s1.

What are the key properties of 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 604.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-3-[(3R)-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 122668791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).