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

C21H20ClF2N7O2S — CID 19477142

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

3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19477142) has the molecular formula C21H20ClF2N7O2S and a molecular weight of 507.95 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19477142
• Molecular Formula: C21H20ClF2N7O2S
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.11
• IUPAC Name: 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-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)c4c(Cl)c(C)nn4C)c23)c(C)n1
• InChI: InChI=1S/C21H20ClF2N7O2S/c1-5-31-7-11(8(2)29-31)10-6-12(18(23)24)26-21-13(10)15(17(34-21)19(25)32)27-20(33)16-14(22)9(3)28-30(16)4/h6-7,18H,5H2,1-4H3,(H2,25,32)(H,27,33)
• InChIKey: ZKEURHDMAJXLNR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19477142) is 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-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)c4c(Cl)c(C)nn4C)c23)c(C)n1.

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

The InChIKey is ZKEURHDMAJXLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7O2S/c1-5-31-7-11(8(2)29-31)10-6-12(18(23)24)26-21-13(10)15(17(34-21)19(25)32)27-20(33)16-14(22)9(3)28-30(16)4/h6-7,18H,5H2,1-4H3,(H2,25,32)(H,27,33).

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

3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19477142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).