4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide

C31H29F2N7O — CID 171515206

IUPAC4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide
SMILESCCc1cc2c(c(C(C)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3/C(N)=N/C)cc(NC3(CC#N)CC3)n1)C2=O
InChIInChI=1S/C31H29F2N7O/c1-4-18-11-23-24(25(13-18)30(2,32)33)17-40(29(23)41)27-15-20(14-26(38-27)39-31(7-8-31)9-10-34)22-12-19(16-35)5-6-21(22)28(36)37-3/h5-6,11-15H,4,7-9,17H2,1-3H3,(H2,36,37)(H,38,39)
InChIKeyXVKDWMBNRCDYHY-UHFFFAOYSA-N
MW553.62 g/mol
LogP5.65
Rot. Bonds8

About 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide

4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide (PubChem CID 171515206) has the molecular formula C31H29F2N7O and a molecular weight of 553.62 g/mol. Its IUPAC name is 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide
PubChem CID171515206
Molecular FormulaC31H29F2N7O
Molecular Weight553.62 g/mol
Exact Mass553.24
IUPAC Name4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide
SMILESCCc1cc2c(c(C(C)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3/C(N)=N/C)cc(NC3(CC#N)CC3)n1)C2=O
InChIInChI=1S/C31H29F2N7O/c1-4-18-11-23-24(25(13-18)30(2,32)33)17-40(29(23)41)27-15-20(14-26(38-27)39-31(7-8-31)9-10-34)22-12-19(16-35)5-6-21(22)28(36)37-3/h5-6,11-15H,4,7-9,17H2,1-3H3,(H2,36,37)(H,38,39)
InChIKeyXVKDWMBNRCDYHY-UHFFFAOYSA-N
XLogP5.65
TPSA131.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide
CID 174280535
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
3-[2-(2-cyanoethylamino)-6-[3-oxo-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile;propane
CID 171515976
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-(2-cyanoethylamino)-6-[5-[[methyl(propan-2-yl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515071
3-[2-[5-[[2-hydroxypropyl(methyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-(2-methylpropylamino)-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174271725
N-[3-[4-cyano-2-[2-[[(2S)-1-cyanopropan-2-yl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]-2-[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]cyclobutyl]acetonitrilium
CID 171514958
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
3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515052
3-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515586
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide (CID 171515206) is 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide is CCc1cc2c(c(C(C)(F)F)c1)CN(c1cc(-c3cc(C#N)ccc3/C(N)=N/C)cc(NC3(CC#N)CC3)n1)C2=O.
What is the InChIKey of 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide?
The InChIKey is XVKDWMBNRCDYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O/c1-4-18-11-23-24(25(13-18)30(2,32)33)17-40(29(23)41)27-15-20(14-26(38-27)39-31(7-8-31)9-10-34)22-12-19(16-35)5-6-21(22)28(36)37-3/h5-6,11-15H,4,7-9,17H2,1-3H3,(H2,36,37)(H,38,39).
What are the key properties of 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide?
4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide has a molecular weight of 553.62 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[2-[[1-(cyanomethyl)cyclopropyl]amino]-6-[7-(1,1-difluoroethyl)-5-ethyl-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 171515206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).