methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate

C29H25F2N5O6S — CID 19449144

About methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (PubChem CID 19449144) has the molecular formula C29H25F2N5O6S and a molecular weight of 609.61 g/mol. Its IUPAC name is methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
• PubChem CID: 19449144
• Molecular Formula: C29H25F2N5O6S
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.15
• IUPAC Name: methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
• SMILES: CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc(C(=O)OC)cc5)o4)c23)c(C)n1
• InChI: InChI=1S/C29H25F2N5O6S/c1-4-36-12-19(14(2)35-36)18-11-20(25(30)31)33-28-22(18)23(24(43-28)26(32)37)34-27(38)21-10-9-17(42-21)13-41-16-7-5-15(6-8-16)29(39)40-3/h5-12,25H,4,13H2,1-3H3,(H2,32,37)(H,34,38)
• InChIKey: IJMBVDZENNUJKW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 151.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate (CID 19449144) is methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is CCn1cc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc(C(=O)OC)cc5)o4)c23)c(C)n1.

What is the InChIKey of methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?

The InChIKey is IJMBVDZENNUJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O6S/c1-4-36-12-19(14(2)35-36)18-11-20(25(30)31)33-28-22(18)23(24(43-28)26(32)37)34-27(38)21-10-9-17(42-21)13-41-16-7-5-15(6-8-16)29(39)40-3/h5-12,25H,4,13H2,1-3H3,(H2,32,37)(H,34,38).

What are the key properties of methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate?

methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate has a molecular weight of 609.61 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[2-carbamoyl-6-(difluoromethyl)-4-(1-ethyl-3-methylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19449144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).