1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

C25H17F4N11O3 — CID 10145265

About 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (PubChem CID 10145265) has the molecular formula C25H17F4N11O3 and a molecular weight of 595.48 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
• PubChem CID: 10145265
• Molecular Formula: C25H17F4N11O3
• Molecular Weight: 595.48 g/mol
• Exact Mass: 595.15
• IUPAC Name: 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
• SMILES: Cc1nccn1-c1ccc(NC(=O)n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4cccc(-c5nc(N)n[nH]5)c4)c3c2=O)c(F)c1
• InChI: InChI=1S/C25H17F4N11O3/c1-11-31-7-8-38(11)13-5-6-16(15(26)10-13)32-23(42)39-21(41)18-17(33-24(39)43)19(25(27,28)29)37-40(18)14-4-2-3-12(9-14)20-34-22(30)36-35-20/h2-10H,1H3,(H,32,42)(H,33,43)(H3,30,34,35,36)
• InChIKey: MSANRLMSHBLSHO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 187.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (CID 10145265) is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The canonical SMILES for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is Cc1nccn1-c1ccc(NC(=O)n2c(=O)[nH]c3c(C(F)(F)F)nn(-c4cccc(-c5nc(N)n[nH]5)c4)c3c2=O)c(F)c1.

What is the InChIKey of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The InChIKey is MSANRLMSHBLSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N11O3/c1-11-31-7-8-38(11)13-5-6-16(15(26)10-13)32-23(42)39-21(41)18-17(33-24(39)43)19(25(27,28)29)37-40(18)14-4-2-3-12(9-14)20-34-22(30)36-35-20/h2-10H,1H3,(H,32,42)(H,33,43)(H3,30,34,35,36).

What are the key properties of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide has a molecular weight of 595.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-5,7-dioxo-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 10145265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).