(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile

C32H34F3N7O2 — CID 178118753

IUPAC(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN5CC(O[C@@H]6CCN(C#N)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C32H34F3N7O2/c1-20-11-31(12-20,30-38-37-19-39(30)2)22-4-3-5-23(10-22)42-17-27-26(29(42)43)8-21(9-28(27)32(33,34)35)13-41-15-25(16-41)44-24-6-7-40(14-24)18-36/h3-5,8-10,19-20,24-25H,6-7,11-17H2,1-2H3/t20?,24-,31?/m1/s1
InChIKeyMSERSJFPUPUGGE-PTAUHKBPSA-N
MW605.67 g/mol
LogP4.47
Rot. Bonds7

About (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile

(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile (PubChem CID 178118753) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile
PubChem CID178118753
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile
SMILESCC1CC(c2cccc(N3Cc4c(cc(CN5CC(O[C@@H]6CCN(C#N)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C32H34F3N7O2/c1-20-11-31(12-20,30-38-37-19-39(30)2)22-4-3-5-23(10-22)42-17-27-26(29(42)43)8-21(9-28(27)32(33,34)35)13-41-15-25(16-41)44-24-6-7-40(14-24)18-36/h3-5,8-10,19-20,24-25H,6-7,11-17H2,1-2H3/t20?,24-,31?/m1/s1
InChIKeyMSERSJFPUPUGGE-PTAUHKBPSA-N
XLogP4.47
TPSA90.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile (CID 178118753) is (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile is CC1CC(c2cccc(N3Cc4c(cc(CN5CC(O[C@@H]6CCN(C#N)C6)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile?
The InChIKey is MSERSJFPUPUGGE-PTAUHKBPSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-20-11-31(12-20,30-38-37-19-39(30)2)22-4-3-5-23(10-22)42-17-27-26(29(42)43)8-21(9-28(27)32(33,34)35)13-41-15-25(16-41)44-24-6-7-40(14-24)18-36/h3-5,8-10,19-20,24-25H,6-7,11-17H2,1-2H3/t20?,24-,31?/m1/s1.
What are the key properties of (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile?
(3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile has a molecular weight of 605.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[[2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]azetidin-3-yl]oxypyrrolidine-1-carbonitrile is sourced from PubChem (CID 178118753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).