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

C26H34N6O — CID 137282069

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)[C@H](C)N1Cc2ccc(/N=C(\N)c3c(N[C@H]4CCCCC4C#N)cc[nH]c3=O)cc2C1
InChIInChI=1S/C26H34N6O/c1-16(2)17(3)32-14-19-8-9-21(12-20(19)15-32)30-25(28)24-23(10-11-29-26(24)33)31-22-7-5-4-6-18(22)13-27/h8-12,16-18,22H,4-7,14-15H2,1-3H3,(H2,28,30)(H2,29,31,33)/t17-,18?,22-/m0/s1
InChIKeyRSHWGPQADXQBRD-VGAYAIAPSA-N
MW446.60 g/mol
LogP4.27
Rot. Bonds6

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

4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282069) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282069
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(C)[C@H](C)N1Cc2ccc(/N=C(\N)c3c(N[C@H]4CCCCC4C#N)cc[nH]c3=O)cc2C1
InChIInChI=1S/C26H34N6O/c1-16(2)17(3)32-14-19-8-9-21(12-20(19)15-32)30-25(28)24-23(10-11-29-26(24)33)31-22-7-5-4-6-18(22)13-27/h8-12,16-18,22H,4-7,14-15H2,1-3H3,(H2,28,30)(H2,29,31,33)/t17-,18?,22-/m0/s1
InChIKeyRSHWGPQADXQBRD-VGAYAIAPSA-N
XLogP4.27
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.27
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'}

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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
cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403617
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
(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,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288769
N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 139304528
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
CID 144712775
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile
CID 144712814
4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
CID 144713177
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713191
4-[[(1R,4S)-2-cyano-4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713204

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282069) is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)[C@H](C)N1Cc2ccc(/N=C(\N)c3c(N[C@H]4CCCCC4C#N)cc[nH]c3=O)cc2C1.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is RSHWGPQADXQBRD-VGAYAIAPSA-N. The full InChI is InChI=1S/C26H34N6O/c1-16(2)17(3)32-14-19-8-9-21(12-20(19)15-32)30-25(28)24-23(10-11-29-26(24)33)31-22-7-5-4-6-18(22)13-27/h8-12,16-18,22H,4-7,14-15H2,1-3H3,(H2,28,30)(H2,29,31,33)/t17-,18?,22-/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 446.60 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).