N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide

C25H25F3N6O3S — CID 162566899

About N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide

N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide (PubChem CID 162566899) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide
• PubChem CID: 162566899
• Molecular Formula: C25H25F3N6O3S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide
• SMILES: CCN(C)c1ccc(C(=O)Nc2ccc(C)c(NC(=O)c3csc4c(NCO)n[nH]c34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N6O3S/c1-4-34(3)19-8-6-14(9-17(19)25(26,27)28)23(36)30-15-7-5-13(2)18(10-15)31-24(37)16-11-38-21-20(16)32-33-22(21)29-12-35/h5-11,35H,4,12H2,1-3H3,(H,30,36)(H,31,37)(H2,29,32,33)
• InChIKey: SFJPJUOKDNBROJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 122.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide?

The IUPAC name of N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide (CID 162566899) is N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide.

What is the SMILES notation for N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide?

The canonical SMILES for N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide is CCN(C)c1ccc(C(=O)Nc2ccc(C)c(NC(=O)c3csc4c(NCO)n[nH]c34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide?

The InChIKey is SFJPJUOKDNBROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-4-34(3)19-8-6-14(9-17(19)25(26,27)28)23(36)30-15-7-5-13(2)18(10-15)31-24(37)16-11-38-21-20(16)32-33-22(21)29-12-35/h5-11,35H,4,12H2,1-3H3,(H,30,36)(H,31,37)(H2,29,32,33).

What are the key properties of N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide?

N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 5.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[ethyl(methyl)amino]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3-(hydroxymethylamino)-1H-thieno[3,2-c]pyrazole-6-carboxamide is sourced from PubChem (CID 162566899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).