N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide

C35H32F3N15O5S2 — CID 137394974

About N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide

N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 137394974) has the molecular formula C35H32F3N15O5S2 and a molecular weight of 863.87 g/mol. Its IUPAC name is N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide
• PubChem CID: 137394974
• Molecular Formula: C35H32F3N15O5S2
• Molecular Weight: 863.87 g/mol
• Exact Mass: 863.21
• IUPAC Name: N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cccc4nc(NC(=O)C5CC5c5ccc6ncnn6c5-c5cnn(C6(CC#N)CN(S(=O)(=O)C(F)(F)F)C6)c5)nn34)cn2)C1
• InChI: InChI=1S/C35H32F3N15O5S2/c1-2-59(55,56)48-17-33(18-48,8-10-39)50-15-22(13-42-50)27-4-3-5-29-45-32(47-52(27)29)46-31(54)26-12-25(26)24-6-7-28-41-21-44-53(28)30(24)23-14-43-51(16-23)34(9-11-40)19-49(20-34)60(57,58)35(36,37)38/h3-7,13-16,21,25-26H,2,8-9,12,17-20H2,1H3,(H,46,47,54)
• InChIKey: ZEDBVLVSTCDQSU-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 247.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.87
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide (CID 137394974) is N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3cccc4nc(NC(=O)C5CC5c5ccc6ncnn6c5-c5cnn(C6(CC#N)CN(S(=O)(=O)C(F)(F)F)C6)c5)nn34)cn2)C1.

What is the InChIKey of N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide?

The InChIKey is ZEDBVLVSTCDQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N15O5S2/c1-2-59(55,56)48-17-33(18-48,8-10-39)50-15-22(13-42-50)27-4-3-5-29-45-32(47-52(27)29)46-31(54)26-12-25(26)24-6-7-28-41-21-44-53(28)30(24)23-14-43-51(16-23)34(9-11-40)19-49(20-34)60(57,58)35(36,37)38/h3-7,13-16,21,25-26H,2,8-9,12,17-20H2,1H3,(H,46,47,54).

What are the key properties of N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide?

N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 863.87 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 137394974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).