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

C26H20BrF2N5O4S — CID 19450402

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

3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19450402) has the molecular formula C26H20BrF2N5O4S and a molecular weight of 616.44 g/mol. Its IUPAC name is 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19450402
• Molecular Formula: C26H20BrF2N5O4S
• Molecular Weight: 616.44 g/mol
• Exact Mass: 615.04
• IUPAC Name: 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccccc5Br)o4)c23)cnn1C
• InChI: InChI=1S/C26H20BrF2N5O4S/c1-12-15(10-31-34(12)2)14-9-17(23(28)29)32-26-20(14)21(22(39-26)24(30)35)33-25(36)19-8-7-13(38-19)11-37-18-6-4-3-5-16(18)27/h3-10,23H,11H2,1-2H3,(H2,30,35)(H,33,36)
• InChIKey: OYOPXSRBWMVQIZ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.44
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19450402) is 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccccc5Br)o4)c23)cnn1C.

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

The InChIKey is OYOPXSRBWMVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2N5O4S/c1-12-15(10-31-34(12)2)14-9-17(23(28)29)32-26-20(14)21(22(39-26)24(30)35)33-25(36)19-8-7-13(38-19)11-37-18-6-4-3-5-16(18)27/h3-10,23H,11H2,1-2H3,(H2,30,35)(H,33,36).

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

3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 616.44 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(2-bromophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19450402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).