3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H22F5N7O2S — CID 19530404

About 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19530404) has the molecular formula C24H22F5N7O2S and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19530404
• Molecular Formula: C24H22F5N7O2S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.15
• IUPAC Name: 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C5CC5)cc4C(F)F)c23)c(C)n1
• InChI: InChI=1S/C24H22F5N7O2S/c1-3-35-8-13(10(2)33-35)12-6-16(24(27,28)29)31-23-18(12)19(20(39-23)22(30)38)32-17(37)9-36-15(21(25)26)7-14(34-36)11-4-5-11/h6-8,11,21H,3-5,9H2,1-2H3,(H2,30,38)(H,32,37)
• InChIKey: YKWKJGYWUVAJGK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 120.72 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	567.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19530404) is 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)Cn4nc(C5CC5)cc4C(F)F)c23)c(C)n1.

What is the InChIKey of 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is YKWKJGYWUVAJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7O2S/c1-3-35-8-13(10(2)33-35)12-6-16(24(27,28)29)31-23-18(12)19(20(39-23)22(30)38)32-17(37)9-36-15(21(25)26)7-14(34-36)11-4-5-11/h6-8,11,21H,3-5,9H2,1-2H3,(H2,30,38)(H,32,37).

What are the key properties of 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-(1-ethyl-3-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19530404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).