4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C25H25F3N6O3S — CID 19414293

About 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19414293) has the molecular formula C25H25F3N6O3S and a molecular weight of 546.58 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19414293
• Molecular Formula: C25H25F3N6O3S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.17
• IUPAC Name: 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(CN5CCCC5)o4)c23)c1C
• InChI: InChI=1S/C25H25F3N6O3S/c1-3-34-13(2)16(11-30-34)15-10-18(25(26,27)28)31-24-19(15)20(21(38-24)22(29)35)32-23(36)17-7-6-14(37-17)12-33-8-4-5-9-33/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H2,29,35)(H,32,36)
• InChIKey: BKQWKVFFPALLQI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19414293) is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(CN5CCCC5)o4)c23)c1C.

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

The InChIKey is BKQWKVFFPALLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3S/c1-3-34-13(2)16(11-30-34)15-10-18(25(26,27)28)31-24-19(15)20(21(38-24)22(29)35)32-23(36)17-7-6-14(37-17)12-33-8-4-5-9-33/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H2,29,35)(H,32,36).

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

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19414293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).