3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C26H22ClF2N7O3S — CID 19280387

About 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19280387) has the molecular formula C26H22ClF2N7O3S and a molecular weight of 586.02 g/mol. Its IUPAC name is 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19280387
• Molecular Formula: C26H22ClF2N7O3S
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.12
• IUPAC Name: 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(Cl)cc5)n4)c23)c1C
• InChI: InChI=1S/C26H22ClF2N7O3S/c1-3-36-13(2)17(11-31-36)16-10-19(23(28)29)32-26-20(16)21(22(40-26)24(30)37)33-25(38)18-8-9-35(34-18)12-39-15-6-4-14(27)5-7-15/h4-11,23H,3,12H2,1-2H3,(H2,30,37)(H,33,38)
• InChIKey: BQRJXQFRJCAQCN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19280387) is 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(Cl)cc5)n4)c23)c1C.

What is the InChIKey of 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BQRJXQFRJCAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O3S/c1-3-36-13(2)17(11-31-36)16-10-19(23(28)29)32-26-20(16)21(22(40-26)24(30)37)33-25(38)18-8-9-35(34-18)12-39-15-6-4-14(27)5-7-15/h4-11,23H,3,12H2,1-2H3,(H2,30,37)(H,33,38).

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

3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 586.02 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19280387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).