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

C27H22ClF2N5O4S — CID 19446249

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

3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19446249) has the molecular formula C27H22ClF2N5O4S and a molecular weight of 586.02 g/mol. Its IUPAC name is 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19446249
• Molecular Formula: C27H22ClF2N5O4S
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.10
• IUPAC Name: 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5cccc(Cl)c5)o4)c23)c1C
• InChI: InChI=1S/C27H22ClF2N5O4S/c1-3-35-13(2)18(11-32-35)17-10-19(24(29)30)33-27-21(17)22(23(40-27)25(31)36)34-26(37)20-8-7-16(39-20)12-38-15-6-4-5-14(28)9-15/h4-11,24H,3,12H2,1-2H3,(H2,31,36)(H,34,37)
• InChIKey: WJAHWHDPVIHHRN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19446249) is 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5cccc(Cl)c5)o4)c23)c1C.

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

The InChIKey is WJAHWHDPVIHHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N5O4S/c1-3-35-13(2)18(11-32-35)17-10-19(24(29)30)33-27-21(17)22(23(40-27)25(31)36)34-26(37)20-8-7-16(39-20)12-38-15-6-4-5-14(28)9-15/h4-11,24H,3,12H2,1-2H3,(H2,31,36)(H,34,37).

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

3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 586.02 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19446249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).