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

C25H23F2N5O5S — CID 19277235

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

4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19277235) has the molecular formula C25H23F2N5O5S and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19277235
• Molecular Formula: C25H23F2N5O5S
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.14
• IUPAC Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1cccc(OC)c1OCn1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)n1
• InChI: InChI=1S/C25H23F2N5O5S/c1-35-16-4-3-5-17(36-2)20(16)37-11-32-9-8-14(31-32)24(34)30-19-18-13(12-6-7-12)10-15(22(26)27)29-25(18)38-21(19)23(28)33/h3-5,8-10,12,22H,6-7,11H2,1-2H3,(H2,28,33)(H,30,34)
• InChIKey: MVQSTMCTSPMZAQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19277235) is 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is COc1cccc(OC)c1OCn1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)n1.

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

The InChIKey is MVQSTMCTSPMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O5S/c1-35-16-4-3-5-17(36-2)20(16)37-11-32-9-8-14(31-32)24(34)30-19-18-13(12-6-7-12)10-15(22(26)27)29-25(18)38-21(19)23(28)33/h3-5,8-10,12,22H,6-7,11H2,1-2H3,(H2,28,33)(H,30,34).

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

4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-(difluoromethyl)-3-[[1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19277235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).