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

C24H15ClF3N5O4S — CID 19276633

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

3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19276633) has the molecular formula C24H15ClF3N5O4S and a molecular weight of 561.93 g/mol. Its IUPAC name is 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19276633
• Molecular Formula: C24H15ClF3N5O4S
• Molecular Weight: 561.93 g/mol
• Exact Mass: 561.05
• IUPAC Name: 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccn(COc2cccc(Cl)c2)n1
• InChI: InChI=1S/C24H15ClF3N5O4S/c25-12-3-1-4-13(9-12)37-11-33-7-6-15(32-33)22(35)31-19-18-14(16-5-2-8-36-16)10-17(24(26,27)28)30-23(18)38-20(19)21(29)34/h1-10H,11H2,(H2,29,34)(H,31,35)
• InChIKey: DBRVVULUSISUAM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19276633) is 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-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-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1NC(=O)c1ccn(COc2cccc(Cl)c2)n1.

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

The InChIKey is DBRVVULUSISUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N5O4S/c25-12-3-1-4-13(9-12)37-11-33-7-6-15(32-33)22(35)31-19-18-14(16-5-2-8-36-16)10-17(24(26,27)28)30-23(18)38-20(19)21(29)34/h1-10H,11H2,(H2,29,34)(H,31,35).

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

3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 561.93 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(furan-2-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19276633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).