3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C44H37F4N13O5 — CID 91378925

About 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide

3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 91378925) has the molecular formula C44H37F4N13O5 and a molecular weight of 903.86 g/mol. Its IUPAC name is 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• PubChem CID: 91378925
• Molecular Formula: C44H37F4N13O5
• Molecular Weight: 903.86 g/mol
• Exact Mass: 903.30
• IUPAC Name: 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)c1ccc(C(=O)Nc2c3ncnc(C(=O)NCc4ccc(F)c(C)c4)c3nn2C)cc1.Cn1nc(NC(=O)C2=CCC=C2)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21
• InChI: InChI=1S/C24H21FN6O3.C20H16F3N7O2/c1-13-10-15(4-9-18(13)25)11-26-24(34)21-19-20(27-12-28-21)22(31(3)30-19)29-23(33)17-7-5-16(6-8-17)14(2)32;1-30-16-14(17(29-30)28-18(31)12-4-2-3-5-12)26-10-27-15(16)19(32)25-9-11-6-7-24-13(8-11)20(21,22)23/h4-10,12H,11H2,1-3H3,(H,26,34)(H,29,33);2,4-8,10H,3,9H2,1H3,(H,25,32)(H,28,29,31)
• InChIKey: IYBGPCFFKSGNHY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 233.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.86
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 91378925) is 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(C(=O)Nc2c3ncnc(C(=O)NCc4ccc(F)c(C)c4)c3nn2C)cc1.Cn1nc(NC(=O)C2=CCC=C2)c2ncnc(C(=O)NCc3ccnc(C(F)(F)F)c3)c21.

What is the InChIKey of 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide?

The InChIKey is IYBGPCFFKSGNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3.C20H16F3N7O2/c1-13-10-15(4-9-18(13)25)11-26-24(34)21-19-20(27-12-28-21)22(31(3)30-19)29-23(33)17-7-5-16(6-8-17)14(2)32;1-30-16-14(17(29-30)28-18(31)12-4-2-3-5-12)26-10-27-15(16)19(32)25-9-11-6-7-24-13(8-11)20(21,22)23/h4-10,12H,11H2,1-3H3,(H,26,34)(H,29,33);2,4-8,10H,3,9H2,1H3,(H,25,32)(H,28,29,31).

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

3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 903.86 g/mol, XLogP of 5.73, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-acetylbenzoyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;3-(cyclopenta-1,4-diene-1-carbonylamino)-1-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91378925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).