2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide

C19H13F5N8OS — CID 158243535

About 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide

2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide (PubChem CID 158243535) has the molecular formula C19H13F5N8OS and a molecular weight of 496.43 g/mol. Its IUPAC name is 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide
• PubChem CID: 158243535
• Molecular Formula: C19H13F5N8OS
• Molecular Weight: 496.43 g/mol
• Exact Mass: 496.09
• IUPAC Name: 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide
• SMILES: Cn1nc(C(C)(F)F)c(C(F)(F)F)c1-n1cc(-c2cc(C(=O)NC3(C#N)CC3)c(C#N)s2)nn1
• InChI: InChI=1S/C19H13F5N8OS/c1-17(20,21)14-13(19(22,23)24)16(31(2)29-14)32-7-10(28-30-32)11-5-9(12(6-25)34-11)15(33)27-18(8-26)3-4-18/h5,7H,3-4H2,1-2H3,(H,27,33)
• InChIKey: HLENQEMUDMFYNR-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 125.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.43
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide?

The IUPAC name of 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide (CID 158243535) is 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide.

What is the SMILES notation for 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide?

The canonical SMILES for 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide is Cn1nc(C(C)(F)F)c(C(F)(F)F)c1-n1cc(-c2cc(C(=O)NC3(C#N)CC3)c(C#N)s2)nn1.

What is the InChIKey of 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide?

The InChIKey is HLENQEMUDMFYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N8OS/c1-17(20,21)14-13(19(22,23)24)16(31(2)29-14)32-7-10(28-30-32)11-5-9(12(6-25)34-11)15(33)27-18(8-26)3-4-18/h5,7H,3-4H2,1-2H3,(H,27,33).

What are the key properties of 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide?

2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide has a molecular weight of 496.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(1-cyanocyclopropyl)-5-[1-[3-(1,1-difluoroethyl)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]triazol-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 158243535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).