N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

C22H27F4N5O — CID 137288534

IUPACN'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCNC(c1ccc(/N=C(\N)c2c(N[C@H]3CCCC[C@H]3F)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C22H27F4N5O/c1-2-28-19(22(24,25)26)13-7-9-14(10-8-13)30-20(27)18-17(11-12-29-21(18)32)31-16-6-4-3-5-15(16)23/h7-12,15-16,19,28H,2-6H2,1H3,(H2,27,30)(H2,29,31,32)/t15-,16+,19?/m1/s1
InChIKeyIDBYXXWRONUTKT-IEAUQHRDSA-N
MW453.48 g/mol
LogP4.32
Rot. Bonds7

About N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288534) has the molecular formula C22H27F4N5O and a molecular weight of 453.48 g/mol. Its IUPAC name is N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288534
Molecular FormulaC22H27F4N5O
Molecular Weight453.48 g/mol
Exact Mass453.22
IUPAC NameN'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCNC(c1ccc(/N=C(\N)c2c(N[C@H]3CCCC[C@H]3F)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C22H27F4N5O/c1-2-28-19(22(24,25)26)13-7-9-14(10-8-13)30-20(27)18-17(11-12-29-21(18)32)31-16-6-4-3-5-15(16)23/h7-12,15-16,19,28H,2-6H2,1H3,(H2,27,30)(H2,29,31,32)/t15-,16+,19?/m1/s1
InChIKeyIDBYXXWRONUTKT-IEAUQHRDSA-N
XLogP4.32
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

US10829487, Example I-30
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N-[1-[2-(2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
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1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
(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
N,N'-dimethyl-2-oxo-4-[1-(2,3,5,6-tetrafluorophenyl)propan-2-ylamino]-1H-pyridine-3-carboximidamide
CID 137028873
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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288534) is N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is CCNC(c1ccc(/N=C(\N)c2c(N[C@H]3CCCC[C@H]3F)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is IDBYXXWRONUTKT-IEAUQHRDSA-N. The full InChI is InChI=1S/C22H27F4N5O/c1-2-28-19(22(24,25)26)13-7-9-14(10-8-13)30-20(27)18-17(11-12-29-21(18)32)31-16-6-4-3-5-15(16)23/h7-12,15-16,19,28H,2-6H2,1H3,(H2,27,30)(H2,29,31,32)/t15-,16+,19?/m1/s1.
What are the key properties of N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 453.48 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2R)-2-fluorocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).