6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

C27H23F2N5O5S — CID 19451235

About 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19451235) has the molecular formula C27H23F2N5O5S and a molecular weight of 567.57 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19451235
• Molecular Formula: C27H23F2N5O5S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.14
• IUPAC Name: 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5cn(C)nc5C)c34)o2)cc1
• InChI: InChI=1S/C27H23F2N5O5S/c1-13-18(11-34(2)33-13)17-10-19(24(28)29)31-27-21(17)22(23(40-27)25(30)35)32-26(36)20-9-8-16(39-20)12-38-15-6-4-14(37-3)5-7-15/h4-11,24H,12H2,1-3H3,(H2,30,35)(H,32,36)
• InChIKey: LOINKCPOQJUTGJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 134.50 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	567.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19451235) is 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(OCc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5cn(C)nc5C)c34)o2)cc1.

What is the InChIKey of 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is LOINKCPOQJUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5S/c1-13-18(11-34(2)33-13)17-10-19(24(28)29)31-27-21(17)22(23(40-27)25(30)35)32-26(36)20-9-8-16(39-20)12-38-15-6-4-14(37-3)5-7-15/h4-11,24H,12H2,1-3H3,(H2,30,35)(H,32,36).

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

6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)-3-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19451235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).