N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide

C20H23F3N4O3 — CID 167473500

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n([C@@H]2CCCC[C@H]2O)n1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O3/c1-11(12-8-13(20(21,22)23)10-14(24)9-12)25-19(30)15-6-7-18(29)27(26-15)16-4-2-3-5-17(16)28/h6-11,16-17,28H,2-5,24H2,1H3,(H,25,30)/t11-,16-,17-/m1/s1
InChIKeyRGFGIJHIFLZLBF-SSKCKEOISA-N
MW424.42 g/mol
LogP2.81
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide (PubChem CID 167473500) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
PubChem CID167473500
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n([C@@H]2CCCC[C@H]2O)n1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O3/c1-11(12-8-13(20(21,22)23)10-14(24)9-12)25-19(30)15-6-7-18(29)27(26-15)16-4-2-3-5-17(16)28/h6-11,16-17,28H,2-5,24H2,1H3,(H,25,30)/t11-,16-,17-/m1/s1
InChIKeyRGFGIJHIFLZLBF-SSKCKEOISA-N
XLogP2.81
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxamide
CID 175583019
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 175582890
3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175762869
(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175455337
2-N-[3,5-bis(trifluoromethyl)phenyl]-6-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyridine-2,6-dicarboxamide
CID 122364413
2-amino-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 62788576
methyl 2-fluoro-3-[3-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-oxopyridazin-1-yl]benzoate
CID 167473643
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(methylamino)-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 164564292
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide
CID 162763389
6-oxo-2-piperidin-1-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137302142
tert-butyl 4-[3-[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2-oxo-1-pyridinyl]phenyl]-3-oxopiperazine-1-carboxylate
CID 167473594

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide (CID 167473500) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n([C@@H]2CCCC[C@H]2O)n1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is RGFGIJHIFLZLBF-SSKCKEOISA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-11(12-8-13(20(21,22)23)10-14(24)9-12)25-19(30)15-6-7-18(29)27(26-15)16-4-2-3-5-17(16)28/h6-11,16-17,28H,2-5,24H2,1H3,(H,25,30)/t11-,16-,17-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).