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

C20H21F3N6O2 — CID 144713482

IUPACN'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@H]1CCOCC1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N6O2/c21-20(22,23)17(25)11-1-3-13(4-2-11)28-18(26)16-14(5-7-27-19(16)30)29-15-10-31-8-6-12(15)9-24/h1-5,7,12,15,17H,6,8,10,25H2,(H2,26,28)(H2,27,29,30)/t12-,15?,17?/m1/s1
InChIKeySLFBLGVHBYNMBO-OLJMKKDRSA-N
MW434.42 g/mol
LogP2.31
Rot. Bonds5

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

N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713482) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713482
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC NameN'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@H]1CCOCC1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N6O2/c21-20(22,23)17(25)11-1-3-13(4-2-11)28-18(26)16-14(5-7-27-19(16)30)29-15-10-31-8-6-12(15)9-24/h1-5,7,12,15,17H,6,8,10,25H2,(H2,26,28)(H2,27,29,30)/t12-,15?,17?/m1/s1
InChIKeySLFBLGVHBYNMBO-OLJMKKDRSA-N
XLogP2.31
TPSA142.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.31
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-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176827
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137281905
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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 144713482) is N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide is N#C[C@H]1CCOCC1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(N)C(F)(F)F)cc1.
What is the InChIKey of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is SLFBLGVHBYNMBO-OLJMKKDRSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c21-20(22,23)17(25)11-1-3-13(4-2-11)28-18(26)16-14(5-7-27-19(16)30)29-15-10-31-8-6-12(15)9-24/h1-5,7,12,15,17H,6,8,10,25H2,(H2,26,28)(H2,27,29,30)/t12-,15?,17?/m1/s1.
What are the key properties of N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 434.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-[[(4S)-4-cyanooxan-3-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).