6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C31H25F2N7O2S — CID 19281473

About 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19281473) has the molecular formula C31H25F2N7O2S and a molecular weight of 597.65 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19281473
• Molecular Formula: C31H25F2N7O2S
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.18
• IUPAC Name: 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)c23)c(C)n1
• InChI: InChI=1S/C31H25F2N7O2S/c1-3-39-15-21(17(2)37-39)20-14-23(28(32)33)35-31-24(20)26(27(43-31)29(34)41)36-30(42)22-16-40(19-12-8-5-9-13-19)38-25(22)18-10-6-4-7-11-18/h4-16,28H,3H2,1-2H3,(H2,34,41)(H,36,42)
• InChIKey: NQGCWSPEQIWVLP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19281473) is 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)c23)c(C)n1.

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

The InChIKey is NQGCWSPEQIWVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N7O2S/c1-3-39-15-21(17(2)37-39)20-14-23(28(32)33)35-31-24(20)26(27(43-31)29(34)41)36-30(42)22-16-40(19-12-8-5-9-13-19)38-25(22)18-10-6-4-7-11-18/h4-16,28H,3H2,1-2H3,(H2,34,41)(H,36,42).

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

6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 597.65 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[(1,3-diphenylpyrazole-4-carbonyl)amino]-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19281473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).