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

C29H27F2N5O4S — CID 19463402

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

6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19463402) has the molecular formula C29H27F2N5O4S and a molecular weight of 579.63 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19463402
• Molecular Formula: C29H27F2N5O4S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.18
• IUPAC Name: 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-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(COc5cc(C)cc(C)c5)o4)c23)c1C
• InChI: InChI=1S/C29H27F2N5O4S/c1-5-36-16(4)20(12-33-36)19-11-21(26(30)31)34-29-23(19)24(25(41-29)27(32)37)35-28(38)22-7-6-17(40-22)13-39-18-9-14(2)8-15(3)10-18/h6-12,26H,5,13H2,1-4H3,(H2,32,37)(H,35,38)
• InChIKey: YCJWRPLLPLINED-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19463402) is 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-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(COc5cc(C)cc(C)c5)o4)c23)c1C.

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

The InChIKey is YCJWRPLLPLINED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4S/c1-5-36-16(4)20(12-33-36)19-11-21(26(30)31)34-29-23(19)24(25(41-29)27(32)37)35-28(38)22-7-6-17(40-22)13-39-18-9-14(2)8-15(3)10-18/h6-12,26H,5,13H2,1-4H3,(H2,32,37)(H,35,38).

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

6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(difluoromethyl)-3-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19463402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).