4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile

C25H31F3N6O — CID 144712775

IUPAC4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
SMILESC#N.C=C.N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C22H26F3N5O.C2H4.CHN/c23-22(24,25)13-30-11-14-6-7-17(10-15(14)12-30)29-20(26)19-18(8-9-27-21(19)31)28-16-4-2-1-3-5-16;2*1-2/h6-10,16H,1-5,11-13H2,(H2,26,29)(H2,27,28,31);1-2H2;1H
InChIKeyXFDOIWRZUJZLEN-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.98
Rot. Bonds5

About 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile

4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile (PubChem CID 144712775) has the molecular formula C25H31F3N6O and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
PubChem CID144712775
Molecular FormulaC25H31F3N6O
Molecular Weight488.56 g/mol
Exact Mass488.25
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
SMILESC#N.C=C.N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C22H26F3N5O.C2H4.CHN/c23-22(24,25)13-30-11-14-6-7-17(10-15(14)12-30)29-20(26)19-18(8-9-27-21(19)31)28-16-4-2-1-3-5-16;2*1-2/h6-10,16H,1-5,11-13H2,(H2,26,29)(H2,27,28,31);1-2H2;1H
InChIKeyXFDOIWRZUJZLEN-UHFFFAOYSA-N
XLogP4.98
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 130329186
(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 130329194
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(4S)-4-[(3S)-3,4-dimethylpyrrolidin-1-yl]-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176805
4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137281905
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile (CID 144712775) is 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile is C#N.C=C.N/C(=N\c1ccc2c(c1)CN(CC(F)(F)F)C2)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile?
The InChIKey is XFDOIWRZUJZLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O.C2H4.CHN/c23-22(24,25)13-30-11-14-6-7-17(10-15(14)12-30)29-20(26)19-18(8-9-27-21(19)31)28-16-4-2-1-3-5-16;2*1-2/h6-10,16H,1-5,11-13H2,(H2,26,29)(H2,27,28,31);1-2H2;1H.
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile?
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile has a molecular weight of 488.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile is sourced from PubChem (CID 144712775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).