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

C27H23ClF3N7O3S — CID 19274331

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

3-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19274331) has the molecular formula C27H23ClF3N7O3S and a molecular weight of 618.04 g/mol. Its IUPAC name is 3-[[1-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19274331
• Molecular Formula: C27H23ClF3N7O3S
• Molecular Weight: 618.04 g/mol
• Exact Mass: 617.12
• IUPAC Name: 3-[[1-[(4-chloro-3-methylphenoxy)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(COc5ccc(Cl)c(C)c5)n4)c23)c(C)n1
• InChI: InChI=1S/C27H23ClF3N7O3S/c1-4-37-11-17(14(3)35-37)16-10-20(27(29,30)31)33-26-21(16)22(23(42-26)24(32)39)34-25(40)19-7-8-38(36-19)12-41-15-5-6-18(28)13(2)9-15/h5-11H,4,12H2,1-3H3,(H2,32,39)(H,34,40)
• InChIKey: YBKGKTLPCFAPFF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.04
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19274331) is 3-[[1-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)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(COc5ccc(Cl)c(C)c5)n4)c23)c(C)n1.

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

The InChIKey is YBKGKTLPCFAPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O3S/c1-4-37-11-17(14(3)35-37)16-10-20(27(29,30)31)33-26-21(16)22(23(42-26)24(32)39)34-25(40)19-7-8-38(36-19)12-41-15-5-6-18(28)13(2)9-15/h5-11H,4,12H2,1-3H3,(H2,32,39)(H,34,40).

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

3-[[1-[(4-chloro-3-methylphenoxy)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 618.04 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chloro-3-methylphenoxy)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 19274331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).