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

C27H19F4N5O3S — CID 19269433

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

3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19269433) has the molecular formula C27H19F4N5O3S and a molecular weight of 569.54 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19269433
• Molecular Formula: C27H19F4N5O3S
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.11
• IUPAC Name: 3-[[1-[(4-fluorophenoxy)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(COc5ccc(F)cc5)n4)c23)cc1
• InChI: InChI=1S/C27H19F4N5O3S/c1-14-2-4-15(5-3-14)18-12-20(27(29,30)31)33-26-21(18)22(23(40-26)24(32)37)34-25(38)19-10-11-36(35-19)13-39-17-8-6-16(28)7-9-17/h2-12H,13H2,1H3,(H2,32,37)(H,34,38)
• InChIKey: AOJQPFWPVSLALA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19269433) is 3-[[1-[(4-fluorophenoxy)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-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-fluorophenoxy)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(COc5ccc(F)cc5)n4)c23)cc1.

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

The InChIKey is AOJQPFWPVSLALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O3S/c1-14-2-4-15(5-3-14)18-12-20(27(29,30)31)33-26-21(18)22(23(40-26)24(32)37)34-25(38)19-10-11-36(35-19)13-39-17-8-6-16(28)7-9-17/h2-12H,13H2,1H3,(H2,32,37)(H,34,38).

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

3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-methylphenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19269433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).