3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

C31H29F5N6O — CID 155324632

IUPAC3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5CC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C31H29F5N6O/c1-41-16-39-40-27(41)12-29(10-18(11-29)13-37)19-3-2-4-21(7-19)42-15-23-22(28(42)43)5-17(6-24(23)31(34,35)36)14-38-20-8-25-26(9-20)30(25,32)33/h2-7,16,18,20,25-26,38H,8-12,14-15H2,1H3
InChIKeyIHKKIDILCUXTDQ-UHFFFAOYSA-N
MW596.60 g/mol
LogP5.54
Rot. Bonds7

About 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile

3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (PubChem CID 155324632) has the molecular formula C31H29F5N6O and a molecular weight of 596.60 g/mol. Its IUPAC name is 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
PubChem CID155324632
Molecular FormulaC31H29F5N6O
Molecular Weight596.60 g/mol
Exact Mass596.23
IUPAC Name3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
SMILESCn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5CC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1
InChIInChI=1S/C31H29F5N6O/c1-41-16-39-40-27(41)12-29(10-18(11-29)13-37)19-3-2-4-21(7-19)42-15-23-22(28(42)43)5-17(6-24(23)31(34,35)36)14-38-20-8-25-26(9-20)30(25,32)33/h2-7,16,18,20,25-26,38H,8-12,14-15H2,1H3
InChIKeyIHKKIDILCUXTDQ-UHFFFAOYSA-N
XLogP5.54
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile (CID 155324632) is 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5CC6C(C5)C6(F)F)cc4C(F)(F)F)C3=O)c2)CC(C#N)C1.
What is the InChIKey of 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is IHKKIDILCUXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N6O/c1-41-16-39-40-27(41)12-29(10-18(11-29)13-37)19-3-2-4-21(7-19)42-15-23-22(28(42)43)5-17(6-24(23)31(34,35)36)14-38-20-8-25-26(9-20)30(25,32)33/h2-7,16,18,20,25-26,38H,8-12,14-15H2,1H3.
What are the key properties of 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile?
3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 596.60 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155324632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).