4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide

C27H22F2N6O — CID 174280535

IUPAC4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide
SMILESC#CCNc1cc(-c2cc(C#N)ccc2/C(N)=N/C)cc(N2Cc3c(cccc3C(C)(F)F)C2=O)n1
InChIInChI=1S/C27H22F2N6O/c1-4-10-33-23-12-17(20-11-16(14-30)8-9-18(20)25(31)32-3)13-24(34-23)35-15-21-19(26(35)36)6-5-7-22(21)27(2,28)29/h1,5-9,11-13H,10,15H2,2-3H3,(H2,31,32)(H,33,34)
InChIKeyUQLIVVAQJYZJSD-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.27
Rot. Bonds6

About 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide

4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide (PubChem CID 174280535) has the molecular formula C27H22F2N6O and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide
PubChem CID174280535
Molecular FormulaC27H22F2N6O
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide
SMILESC#CCNc1cc(-c2cc(C#N)ccc2/C(N)=N/C)cc(N2Cc3c(cccc3C(C)(F)F)C2=O)n1
InChIInChI=1S/C27H22F2N6O/c1-4-10-33-23-12-17(20-11-16(14-30)8-9-18(20)25(31)32-3)13-24(34-23)35-15-21-19(26(35)36)6-5-7-22(21)27(2,28)29/h1,5-9,11-13H,10,15H2,2-3H3,(H2,31,32)(H,33,34)
InChIKeyUQLIVVAQJYZJSD-UHFFFAOYSA-N
XLogP4.27
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-[[(1S,2S)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515136
3-[2-[[(1R,2R)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515827
4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide
CID 171514837
3-[2-(but-3-ynylamino)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515966
3-[2-[1-cyano-2-[(1R)-1-[4-[2-[2-[(1S)-1-[4-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]ethylamino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]ethoxy]cyclopropyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 174267935
methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate
CID 167421015
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-[[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
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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide (CID 174280535) is 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide is C#CCNc1cc(-c2cc(C#N)ccc2/C(N)=N/C)cc(N2Cc3c(cccc3C(C)(F)F)C2=O)n1.
What is the InChIKey of 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide?
The InChIKey is UQLIVVAQJYZJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O/c1-4-10-33-23-12-17(20-11-16(14-30)8-9-18(20)25(31)32-3)13-24(34-23)35-15-21-19(26(35)36)6-5-7-22(21)27(2,28)29/h1,5-9,11-13H,10,15H2,2-3H3,(H2,31,32)(H,33,34).
What are the key properties of 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide?
4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide has a molecular weight of 484.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 174280535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).