3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C25H19F4N7O3S — CID 19514349

About 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19514349) has the molecular formula C25H19F4N7O3S and a molecular weight of 573.53 g/mol. Its IUPAC name is 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19514349
• Molecular Formula: C25H19F4N7O3S
• Molecular Weight: 573.53 g/mol
• Exact Mass: 573.12
• IUPAC Name: 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)n[nH]3)c12
• InChI: InChI=1S/C25H19F4N7O3S/c1-10-14(9-36(2)35-10)13-7-16(21(26)27)31-24-18(13)19(20(40-24)22(30)37)32-23(38)17-8-15(33-34-17)11-3-5-12(6-4-11)39-25(28)29/h3-9,21,25H,1-2H3,(H2,30,37)(H,32,38)(H,33,34)
• InChIKey: DQXHKFRKELXLNQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19514349) is 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(C)cc1-c1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)n[nH]3)c12.

What is the InChIKey of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is DQXHKFRKELXLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O3S/c1-10-14(9-36(2)35-10)13-7-16(21(26)27)31-24-18(13)19(20(40-24)22(30)37)32-23(38)17-8-15(33-34-17)11-3-5-12(6-4-11)39-25(28)29/h3-9,21,25H,1-2H3,(H2,30,37)(H,32,38)(H,33,34).

What are the key properties of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 573.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19514349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).