3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C38H36F3N9O — CID 171515514

IUPAC3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCC2(CC#N)CC2)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C38H36F3N9O/c1-48-23-45-47-34(48)27-4-3-24(18-43)13-28(27)26-16-32(44-21-36(7-8-36)9-11-42)46-33(17-26)50-20-30-29(35(50)51)14-25(15-31(30)38(39,40)41)19-49-12-10-37(22-49)5-2-6-37/h3-4,13-17,23H,2,5-10,12,19-22H2,1H3,(H,44,46)
InChIKeyYSIVQNRYLRVTOP-UHFFFAOYSA-N
MW691.76 g/mol
LogP7.08
Rot. Bonds9

About 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515514) has the molecular formula C38H36F3N9O and a molecular weight of 691.76 g/mol. Its IUPAC name is 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515514
Molecular FormulaC38H36F3N9O
Molecular Weight691.76 g/mol
Exact Mass691.30
IUPAC Name3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1ccc(C#N)cc1-c1cc(NCC2(CC#N)CC2)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C38H36F3N9O/c1-48-23-45-47-34(48)27-4-3-24(18-43)13-28(27)26-16-32(44-21-36(7-8-36)9-11-42)46-33(17-26)50-20-30-29(35(50)51)14-25(15-31(30)38(39,40)41)19-49-12-10-37(22-49)5-2-6-37/h3-4,13-17,23H,2,5-10,12,19-22H2,1H3,(H,44,46)
InChIKeyYSIVQNRYLRVTOP-UHFFFAOYSA-N
XLogP7.08
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.76
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515514) is 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1ccc(C#N)cc1-c1cc(NCC2(CC#N)CC2)nc(N2Cc3c(cc(CN4CCC5(CCC5)C4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is YSIVQNRYLRVTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N9O/c1-48-23-45-47-34(48)27-4-3-24(18-43)13-28(27)26-16-32(44-21-36(7-8-36)9-11-42)46-33(17-26)50-20-30-29(35(50)51)14-25(15-31(30)38(39,40)41)19-49-12-10-37(22-49)5-2-6-37/h3-4,13-17,23H,2,5-10,12,19-22H2,1H3,(H,44,46).
What are the key properties of 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 691.76 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[1-(cyanomethyl)cyclopropyl]methylamino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).