4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C22H24F2N6O — CID 144713191

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CNC2C(F)F
InChIInChI=1S/C22H24F2N6O/c23-20(24)19-15-6-5-14(9-13(15)11-28-19)29-21(26)18-17(7-8-27-22(18)31)30-16-4-2-1-3-12(16)10-25/h5-9,12,16,19-20,28H,1-4,11H2,(H2,26,29)(H2,27,30,31)/t12?,16-,19?/m0/s1
InChIKeyPHBUNZUCSNCDJE-CHLGFOLGSA-N
MW426.47 g/mol
LogP3.32
Rot. Bonds5

About 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713191) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713191
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CNC2C(F)F
InChIInChI=1S/C22H24F2N6O/c23-20(24)19-15-6-5-14(9-13(15)11-28-19)29-21(26)18-17(7-8-27-22(18)31)30-16-4-2-1-3-12(16)10-25/h5-9,12,16,19-20,28H,1-4,11H2,(H2,26,29)(H2,27,30,31)/t12?,16-,19?/m0/s1
InChIKeyPHBUNZUCSNCDJE-CHLGFOLGSA-N
XLogP3.32
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(1S,2S)-2-(3-(Isoindolin-5-ylamino)-4-oxo-4,5-dihydro-H-pyrazolo[4,3-c]pyridin-1-yl)cyclohexanecarbonitrile
CID 138403547
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
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
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-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176712
(E)-3-[[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176720
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747
(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176754

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713191) is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CNC2C(F)F.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is PHBUNZUCSNCDJE-CHLGFOLGSA-N. The full InChI is InChI=1S/C22H24F2N6O/c23-20(24)19-15-6-5-14(9-13(15)11-28-19)29-21(26)18-17(7-8-27-22(18)31)30-16-4-2-1-3-12(16)10-25/h5-9,12,16,19-20,28H,1-4,11H2,(H2,26,29)(H2,27,30,31)/t12?,16-,19?/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 426.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).