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

C22H25F3N6O2 — CID 144713473

IUPAC4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCNC(c1ccc(/N=C(\N)c2c(N[C@H]3COCCC3C#N)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O2/c1-2-28-19(22(23,24)25)13-3-5-15(6-4-13)30-20(27)18-16(7-9-29-21(18)32)31-17-12-33-10-8-14(17)11-26/h3-7,9,14,17,19,28H,2,8,10,12H2,1H3,(H2,27,30)(H2,29,31,32)/t14?,17-,19?/m0/s1
InChIKeyHXKDXRWQDINYIY-KGYZHSKHSA-N
MW462.48 g/mol
LogP2.97
Rot. Bonds7

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

4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713473) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713473
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCNC(c1ccc(/N=C(\N)c2c(N[C@H]3COCCC3C#N)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C22H25F3N6O2/c1-2-28-19(22(23,24)25)13-3-5-15(6-4-13)30-20(27)18-16(7-9-29-21(18)32)31-17-12-33-10-8-14(17)11-26/h3-7,9,14,17,19,28H,2,8,10,12H2,1H3,(H2,27,30)(H2,29,31,32)/t14?,17-,19?/m0/s1
InChIKeyHXKDXRWQDINYIY-KGYZHSKHSA-N
XLogP2.97
TPSA128.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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'-[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-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176698
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281963
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(methylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282042
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713473) is 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CCNC(c1ccc(/N=C(\N)c2c(N[C@H]3COCCC3C#N)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is HXKDXRWQDINYIY-KGYZHSKHSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-2-28-19(22(23,24)25)13-3-5-15(6-4-13)30-20(27)18-16(7-9-29-21(18)32)31-17-12-33-10-8-14(17)11-26/h3-7,9,14,17,19,28H,2,8,10,12H2,1H3,(H2,27,30)(H2,29,31,32)/t14?,17-,19?/m0/s1.
What are the key properties of 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 462.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-cyanooxan-3-yl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).