3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C46H37F4N17O5 — CID 91231290

About 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 91231290) has the molecular formula C46H37F4N17O5 and a molecular weight of 983.91 g/mol. Its IUPAC name is 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• PubChem CID: 91231290
• Molecular Formula: C46H37F4N17O5
• Molecular Weight: 983.91 g/mol
• Exact Mass: 983.31
• IUPAC Name: 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)c1ccc(C(=O)Nc2c3ncnc(C(=O)NCc4ccnc(C(F)(F)F)c4)c3nn2C)cc1.Cc1cc(CNC(=O)c2ncnc3c(NC(=O)c4ccc(-c5nn[nH]n5)cc4)nn(C)c23)ccc1F
• InChI: InChI=1S/C23H18F3N7O3.C23H19FN10O2/c1-12(34)14-3-5-15(6-4-14)21(35)31-20-18-17(32-33(20)2)19(30-11-29-18)22(36)28-10-13-7-8-27-16(9-13)23(24,25)26;1-12-9-13(3-8-16(12)24)10-25-23(36)18-19-17(26-11-27-18)21(31-34(19)2)28-22(35)15-6-4-14(5-7-15)20-29-32-33-30-20/h3-9,11H,10H2,1-2H3,(H,28,36)(H,31,35);3-9,11H,10H2,1-2H3,(H,25,36)(H,28,31,35)(H,29,30,32,33)
• InChIKey: AKWKVHAULZWIGZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 288.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.91
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The IUPAC name of 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 91231290) is 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The canonical SMILES for 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(C(=O)Nc2c3ncnc(C(=O)NCc4ccnc(C(F)(F)F)c4)c3nn2C)cc1.Cc1cc(CNC(=O)c2ncnc3c(NC(=O)c4ccc(-c5nn[nH]n5)cc4)nn(C)c23)ccc1F.

What is the InChIKey of 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The InChIKey is AKWKVHAULZWIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3.C23H19FN10O2/c1-12(34)14-3-5-15(6-4-14)21(35)31-20-18-17(32-33(20)2)19(30-11-29-18)22(36)28-10-13-7-8-27-16(9-13)23(24,25)26;1-12-9-13(3-8-16(12)24)10-25-23(36)18-19-17(26-11-27-18)21(31-34(19)2)28-22(35)15-6-4-14(5-7-15)20-29-32-33-30-20/h3-9,11H,10H2,1-2H3,(H,28,36)(H,31,35);3-9,11H,10H2,1-2H3,(H,25,36)(H,28,31,35)(H,29,30,32,33).

What are the key properties of 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 983.91 g/mol, XLogP of 5.34, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetylbenzoyl)amino]-2-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[[4-(2H-tetrazol-5-yl)benzoyl]amino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91231290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).