3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C28H20ClF4N5O3S — CID 19275455

About 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19275455) has the molecular formula C28H20ClF4N5O3S and a molecular weight of 618.01 g/mol. Its IUPAC name is 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19275455
• Molecular Formula: C28H20ClF4N5O3S
• Molecular Weight: 618.01 g/mol
• Exact Mass: 617.09
• IUPAC Name: 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)cc(C)c1Cl
• InChI: InChI=1S/C28H20ClF4N5O3S/c1-13-9-17(10-14(2)22(13)29)41-12-38-8-7-19(37-38)26(40)36-23-21-18(15-3-5-16(30)6-4-15)11-20(28(31,32)33)35-27(21)42-24(23)25(34)39/h3-11H,12H2,1-2H3,(H2,34,39)(H,36,40)
• InChIKey: VQTJKYHJSPXBJS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.01
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19275455) is 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)cc(C)c1Cl.

What is the InChIKey of 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is VQTJKYHJSPXBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N5O3S/c1-13-9-17(10-14(2)22(13)29)41-12-38-8-7-19(37-38)26(40)36-23-21-18(15-3-5-16(30)6-4-15)11-20(28(31,32)33)35-27(21)42-24(23)25(34)39/h3-11H,12H2,1-2H3,(H2,34,39)(H,36,40).

What are the key properties of 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 618.01 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19275455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).