6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one

C35H35F2N7O2 — CID 174287095

IUPAC6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccccc1-c1cc(N2CCCC2=O)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(C)(F)F)C2=O)c1
InChIInChI=1S/C35H35F2N7O2/c1-34(36,37)28-15-22(18-42-13-11-35(20-42)9-10-35)14-26-27(28)19-44(33(26)46)30-17-23(16-29(39-30)43-12-5-8-31(43)45)24-6-3-4-7-25(24)32-40-38-21-41(32)2/h3-4,6-7,14-17,21H,5,8-13,18-20H2,1-2H3
InChIKeyKEMOIMZVRVIIPU-UHFFFAOYSA-N
MW623.71 g/mol
LogP5.93
Rot. Bonds7

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 174287095) has the molecular formula C35H35F2N7O2 and a molecular weight of 623.71 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID174287095
Molecular FormulaC35H35F2N7O2
Molecular Weight623.71 g/mol
Exact Mass623.28
IUPAC Name6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccccc1-c1cc(N2CCCC2=O)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(C)(F)F)C2=O)c1
InChIInChI=1S/C35H35F2N7O2/c1-34(36,37)28-15-22(18-42-13-11-35(20-42)9-10-35)14-26-27(28)19-44(33(26)46)30-17-23(16-29(39-30)43-12-5-8-31(43)45)24-6-3-4-7-25(24)32-40-38-21-41(32)2/h3-4,6-7,14-17,21H,5,8-13,18-20H2,1-2H3
InChIKeyKEMOIMZVRVIIPU-UHFFFAOYSA-N
XLogP5.93
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one with MolForge

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Related Compounds

3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(propan-2-ylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174267713
3-[2-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2R)-1-cyanopropan-2-yl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515057
3-[2-[5-(6-azaspiro[3.4]octan-6-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-3-cyano-2-hydroxypropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515318
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
2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411585
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
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411481
3-[2-[5-(7-azaspiro[3.5]nonan-7-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-cyclopropylethylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515153
(2S)-3-[[6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[4-(4-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]-2-pyridinyl]amino]-2-methylpropanenitrile
CID 171515592
6-(chloromethyl)-4-(1,1-difluoroethyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)-3-phenylphenyl]-3H-isoindol-1-one
CID 175546040
4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
CID 171516124
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(propan-2-ylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167404251

Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one (CID 174287095) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one is Cn1cnnc1-c1ccccc1-c1cc(N2CCCC2=O)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(C)(F)F)C2=O)c1.
What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is KEMOIMZVRVIIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N7O2/c1-34(36,37)28-15-22(18-42-13-11-35(20-42)9-10-35)14-26-27(28)19-44(33(26)46)30-17-23(16-29(39-30)43-12-5-8-31(43)45)24-6-3-4-7-25(24)32-40-38-21-41(32)2/h3-4,6-7,14-17,21H,5,8-13,18-20H2,1-2H3.
What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one?
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 623.71 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-4-(1,1-difluoroethyl)-2-[4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 174287095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).