3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H17BrF3N7O2S — CID 19271860

About 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19271860) has the molecular formula C24H17BrF3N7O2S and a molecular weight of 604.41 g/mol. Its IUPAC name is 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19271860
• Molecular Formula: C24H17BrF3N7O2S
• Molecular Weight: 604.41 g/mol
• Exact Mass: 603.03
• IUPAC Name: 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(Cn5cc(Br)cn5)n4)c23)cc1
• InChI: InChI=1S/C24H17BrF3N7O2S/c1-12-2-4-13(5-3-12)15-8-17(24(26,27)28)31-23-18(15)19(20(38-23)21(29)36)32-22(37)16-6-7-34(33-16)11-35-10-14(25)9-30-35/h2-10H,11H2,1H3,(H2,29,36)(H,32,37)
• InChIKey: CCMPKOKKTNNMGC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19271860) is 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(Cn5cc(Br)cn5)n4)c23)cc1.

What is the InChIKey of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is CCMPKOKKTNNMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N7O2S/c1-12-2-4-13(5-3-12)15-8-17(24(26,27)28)31-23-18(15)19(20(38-23)21(29)36)32-22(37)16-6-7-34(33-16)11-35-10-14(25)9-30-35/h2-10H,11H2,1H3,(H2,29,36)(H,32,37).

What are the key properties of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 604.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19271860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).