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

C26H21ClF3N7O3S — CID 19276682

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

3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19276682) has the molecular formula C26H21ClF3N7O3S and a molecular weight of 604.01 g/mol. Its IUPAC name is 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19276682
• Molecular Formula: C26H21ClF3N7O3S
• Molecular Weight: 604.01 g/mol
• Exact Mass: 603.11
• IUPAC Name: 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5cccc(Cl)c5)n4)c23)c(C)n1
• InChI: InChI=1S/C26H21ClF3N7O3S/c1-3-36-11-17(13(2)34-36)16-10-19(26(28,29)30)32-25-20(16)21(22(41-25)23(31)38)33-24(39)18-7-8-37(35-18)12-40-15-6-4-5-14(27)9-15/h4-11H,3,12H2,1-2H3,(H2,31,38)(H,33,39)
• InChIKey: UCWYEYXFMBVKIA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19276682) is 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5cccc(Cl)c5)n4)c23)c(C)n1.

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

The InChIKey is UCWYEYXFMBVKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O3S/c1-3-36-11-17(13(2)34-36)16-10-19(26(28,29)30)32-25-20(16)21(22(41-25)23(31)38)33-24(39)18-7-8-37(35-18)12-40-15-6-4-5-14(27)9-15/h4-11H,3,12H2,1-2H3,(H2,31,38)(H,33,39).

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

3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 604.01 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19276682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).