3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H24F3N7O2S — CID 19477765

About 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19477765) has the molecular formula C27H24F3N7O2S and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19477765
• Molecular Formula: C27H24F3N7O2S
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.17
• IUPAC Name: 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4c(C)nn(-c5ccccc5)c4C)c23)c1C
• InChI: InChI=1S/C27H24F3N7O2S/c1-5-36-14(3)18(12-32-36)17-11-19(27(28,29)30)33-26-21(17)22(23(40-26)24(31)38)34-25(39)20-13(2)35-37(15(20)4)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3,(H2,31,38)(H,34,39)
• InChIKey: CDVXOLSKCLYVPT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19477765) is 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4c(C)nn(-c5ccccc5)c4C)c23)c1C.

What is the InChIKey of 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is CDVXOLSKCLYVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2S/c1-5-36-14(3)18(12-32-36)17-11-19(27(28,29)30)33-26-21(17)22(23(40-26)24(31)38)34-25(39)20-13(2)35-37(15(20)4)16-9-7-6-8-10-16/h6-12H,5H2,1-4H3,(H2,31,38)(H,34,39).

What are the key properties of 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 567.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19477765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).