4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C25H23F2N5O3S — CID 19276310

About 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19276310) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19276310
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• IUPAC Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C)cc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(C5CC5)c34)n2)c1
• InChI: InChI=1S/C25H23F2N5O3S/c1-12-7-13(2)9-15(8-12)35-11-32-6-5-17(31-32)24(34)30-20-19-16(14-3-4-14)10-18(22(26)27)29-25(19)36-21(20)23(28)33/h5-10,14,22H,3-4,11H2,1-2H3,(H2,28,33)(H,30,34)
• InChIKey: CBOPLEPURKSRSE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19276310) is 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)cc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(C5CC5)c34)n2)c1.

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

The InChIKey is CBOPLEPURKSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-12-7-13(2)9-15(8-12)35-11-32-6-5-17(31-32)24(34)30-20-19-16(14-3-4-14)10-18(22(26)27)29-25(19)36-21(20)23(28)33/h5-10,14,22H,3-4,11H2,1-2H3,(H2,28,33)(H,30,34).

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

4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19276310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).