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

C25H21F2N3O5S — CID 19467650

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

4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19467650) has the molecular formula C25H21F2N3O5S and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19467650
• Molecular Formula: C25H21F2N3O5S
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.12
• IUPAC Name: 4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccccc1OCc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)o1
• InChI: InChI=1S/C25H21F2N3O5S/c1-33-16-4-2-3-5-17(16)34-11-13-8-9-18(35-13)24(32)30-20-19-14(12-6-7-12)10-15(22(26)27)29-25(19)36-21(20)23(28)31/h2-5,8-10,12,22H,6-7,11H2,1H3,(H2,28,31)(H,30,32)
• InChIKey: GVGQPGDZNIGVDP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 116.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide (CID 19467650) is 4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is COc1ccccc1OCc1ccc(C(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(C4CC4)c23)o1.

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

The InChIKey is GVGQPGDZNIGVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5S/c1-33-16-4-2-3-5-17(16)34-11-13-8-9-18(35-13)24(32)30-20-19-14(12-6-7-12)10-15(22(26)27)29-25(19)36-21(20)23(28)31/h2-5,8-10,12,22H,6-7,11H2,1H3,(H2,28,31)(H,30,32).

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

4-cyclopropyl-6-(difluoromethyl)-3-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 5.64, 9 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-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19467650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).