4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile

C25H35F3N6O — CID 144712814

IUPAC4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile
SMILESC#N.CC.C[C@@H](NCC(F)(F)F)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C22H28F3N5O.C2H6.CHN/c1-14(28-13-22(23,24)25)15-7-9-17(10-8-15)30-20(26)19-18(11-12-27-21(19)31)29-16-5-3-2-4-6-16;2*1-2/h7-12,14,16,28H,2-6,13H2,1H3,(H2,26,30)(H2,27,29,31);1-2H3;1H/t14-;;/m1../s1
InChIKeyVMYGYTYZNNZCHZ-FMOMHUKBSA-N
MW492.59 g/mol
LogP5.54
Rot. Bonds7

About 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile

4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile (PubChem CID 144712814) has the molecular formula C25H35F3N6O and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile
PubChem CID144712814
Molecular FormulaC25H35F3N6O
Molecular Weight492.59 g/mol
Exact Mass492.28
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile
SMILESC#N.CC.C[C@@H](NCC(F)(F)F)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1
InChIInChI=1S/C22H28F3N5O.C2H6.CHN/c1-14(28-13-22(23,24)25)15-7-9-17(10-8-15)30-20(26)19-18(11-12-27-21(19)31)29-16-5-3-2-4-6-16;2*1-2/h7-12,14,16,28H,2-6,13H2,1H3,(H2,26,30)(H2,27,29,31);1-2H3;1H/t14-;;/m1../s1
InChIKeyVMYGYTYZNNZCHZ-FMOMHUKBSA-N
XLogP5.54
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.54
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

9-Methyl-2-[[4-(trifluoromethyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 96451803
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
(3E)-N-[(E)-4-[1-[4-(1,1-difluoroethyl)anilino]ethylideneamino]-3-methylbut-3-en-2-yl]-2-ethenylimino-4-methyl-5-methylidenehepta-3,6-dienamide
CID 129091324
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
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
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
1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161575
1-acetyl-N'-[4-(2,5-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161577
1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137161590

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile (CID 144712814) is 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile is C#N.CC.C[C@@H](NCC(F)(F)F)c1ccc(/N=C(\N)c2c(NC3CCCCC3)cc[nH]c2=O)cc1.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile?
The InChIKey is VMYGYTYZNNZCHZ-FMOMHUKBSA-N. The full InChI is InChI=1S/C22H28F3N5O.C2H6.CHN/c1-14(28-13-22(23,24)25)15-7-9-17(10-8-15)30-20(26)19-18(11-12-27-21(19)31)29-16-5-3-2-4-6-16;2*1-2/h7-12,14,16,28H,2-6,13H2,1H3,(H2,26,30)(H2,27,29,31);1-2H3;1H/t14-;;/m1../s1.
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile?
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile has a molecular weight of 492.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide;ethane;formonitrile is sourced from PubChem (CID 144712814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).