4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile

C23H27F3N6O — CID 144712807

IUPAC4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(N2CCC2)C1.N/C(=N\c1ccc(C(F)(F)F)cc1)c1c(N)cc[nH]c1=O
InChIInChI=1S/C13H11F3N4O.C10H16N2/c14-13(15,16)7-1-3-8(4-2-7)20-11(18)10-9(17)5-6-19-12(10)21;11-8-9-3-1-4-10(7-9)12-5-2-6-12/h1-6H,(H2,18,20)(H3,17,19,21);9-10H,1-7H2
InChIKeyVKAGKLHQBYOJGW-UHFFFAOYSA-N
MW460.50 g/mol
LogP3.79
Rot. Bonds3

About 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile

4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 144712807) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile
PubChem CID144712807
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile
SMILESN#CC1CCCC(N2CCC2)C1.N/C(=N\c1ccc(C(F)(F)F)cc1)c1c(N)cc[nH]c1=O
InChIInChI=1S/C13H11F3N4O.C10H16N2/c14-13(15,16)7-1-3-8(4-2-7)20-11(18)10-9(17)5-6-19-12(10)21;11-8-9-3-1-4-10(7-9)12-5-2-6-12/h1-6H,(H2,18,20)(H3,17,19,21);9-10H,1-7H2
InChIKeyVKAGKLHQBYOJGW-UHFFFAOYSA-N
XLogP3.79
TPSA124.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.79
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

1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
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-(Azetidin-1-yl)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137101968
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-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile (CID 144712807) is 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile is N#CC1CCCC(N2CCC2)C1.N/C(=N\c1ccc(C(F)(F)F)cc1)c1c(N)cc[nH]c1=O.
What is the InChIKey of 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is VKAGKLHQBYOJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O.C10H16N2/c14-13(15,16)7-1-3-8(4-2-7)20-11(18)10-9(17)5-6-19-12(10)21;11-8-9-3-1-4-10(7-9)12-5-2-6-12/h1-6H,(H2,18,20)(H3,17,19,21);9-10H,1-7H2.
What are the key properties of 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile?
4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 460.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide;3-(azetidin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 144712807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).