5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile

C22H23F3N6O — CID 170636466

IUPAC5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)18-2-1-14(6-17(18)9-26)5-15-7-21(8-15)12-31(13-21)20(32)30-4-3-16(11-30)19-10-27-29-28-19/h1-2,6,10,15-16H,3-5,7-8,11-13H2,(H,27,28,29)/t16-/m0/s1
InChIKeyZUWMYGBQHKBFBI-INIZCTEOSA-N
MW444.46 g/mol
LogP3.56
Rot. Bonds3

About 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile

5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 170636466) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID170636466
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)ccc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)18-2-1-14(6-17(18)9-26)5-15-7-21(8-15)12-31(13-21)20(32)30-4-3-16(11-30)19-10-27-29-28-19/h1-2,6,10,15-16H,3-5,7-8,11-13H2,(H,27,28,29)/t16-/m0/s1
InChIKeyZUWMYGBQHKBFBI-INIZCTEOSA-N
XLogP3.56
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile (CID 170636466) is 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(CC2CC3(C2)CN(C(=O)N2CC[C@H](c4cn[nH]n4)C2)C3)ccc1C(F)(F)F.
What is the InChIKey of 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZUWMYGBQHKBFBI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23F3N6O/c23-22(24,25)18-2-1-14(6-17(18)9-26)5-15-7-21(8-15)12-31(13-21)20(32)30-4-3-16(11-30)19-10-27-29-28-19/h1-2,6,10,15-16H,3-5,7-8,11-13H2,(H,27,28,29)/t16-/m0/s1.
What are the key properties of 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 444.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170636466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).