2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile

C27H29F3N6O2 — CID 170774018

About 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile

2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 170774018) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 170774018
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1cc(C(F)(F)F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1
• InChI: InChI=1S/C27H29F3N6O2/c28-27(29,30)20-3-4-23(17(5-20)10-31)38-22-6-18-11-34(12-19(18)7-22)25(37)35-13-26(14-35)8-21(9-26)36-15-32-24(33-36)16-1-2-16/h3-5,15-16,18-19,21-22H,1-2,6-9,11-14H2
• InChIKey: VHCXUGPIUPUZES-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 87.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile (CID 170774018) is 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile?

The canonical SMILES for 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1OC1CC2CN(C(=O)N3CC4(CC(n5cnc(C6CC6)n5)C4)C3)CC2C1.

What is the InChIKey of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile?

The InChIKey is VHCXUGPIUPUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)20-3-4-23(17(5-20)10-31)38-22-6-18-11-34(12-19(18)7-22)25(37)35-13-26(14-35)8-21(9-26)36-15-32-24(33-36)16-1-2-16/h3-5,15-16,18-19,21-22H,1-2,6-9,11-14H2.

What are the key properties of 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile?

2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 526.56 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170774018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).