3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile

C31H31F3N10O — CID 171515605

IUPAC3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C31H31F3N10O/c1-41-18-37-40-28(41)22-14-38-42(2)27(22)20-12-25(36-8-3-7-35)39-26(13-20)44-16-23-21(29(44)45)10-19(11-24(23)31(32,33)34)15-43-9-6-30(17-43)4-5-30/h10-14,18H,3-6,8-9,15-17H2,1-2H3,(H,36,39)
InChIKeyPVPVRFYGFAGYDZ-UHFFFAOYSA-N
MW616.65 g/mol
LogP4.77
Rot. Bonds8

About 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile

3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 171515605) has the molecular formula C31H31F3N10O and a molecular weight of 616.65 g/mol. Its IUPAC name is 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile
PubChem CID171515605
Molecular FormulaC31H31F3N10O
Molecular Weight616.65 g/mol
Exact Mass616.26
IUPAC Name3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile
SMILESCn1cnnc1-c1cnn(C)c1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C31H31F3N10O/c1-41-18-37-40-28(41)22-14-38-42(2)27(22)20-12-25(36-8-3-7-35)39-26(13-20)44-16-23-21(29(44)45)10-19(11-24(23)31(32,33)34)15-43-9-6-30(17-43)4-5-30/h10-14,18H,3-6,8-9,15-17H2,1-2H3,(H,36,39)
InChIKeyPVPVRFYGFAGYDZ-UHFFFAOYSA-N
XLogP4.77
TPSA120.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?
The IUPAC name of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile (CID 171515605) is 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?
The canonical SMILES for 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile is Cn1cnnc1-c1cnn(C)c1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?
The InChIKey is PVPVRFYGFAGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N10O/c1-41-18-37-40-28(41)22-14-38-42(2)27(22)20-12-25(36-8-3-7-35)39-26(13-20)44-16-23-21(29(44)45)10-19(11-24(23)31(32,33)34)15-43-9-6-30(17-43)4-5-30/h10-14,18H,3-6,8-9,15-17H2,1-2H3,(H,36,39).
What are the key properties of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?
3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 616.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 171515605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).