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

C23H18F3N5O3 — CID 167473591

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cccc(-c3ccon3)c2)n1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N5O3/c1-13(15-9-16(23(24,25)26)12-17(27)10-15)28-22(33)20-5-6-21(32)31(29-20)18-4-2-3-14(11-18)19-7-8-34-30-19/h2-13H,27H2,1H3,(H,28,33)/t13-/m1/s1
InChIKeyKYJUFCLPTQSYCK-CYBMUJFWSA-N
MW469.42 g/mol
LogP3.98
Rot. Bonds5

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

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide (PubChem CID 167473591) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
PubChem CID167473591
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(=O)n(-c2cccc(-c3ccon3)c2)n1)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C23H18F3N5O3/c1-13(15-9-16(23(24,25)26)12-17(27)10-15)28-22(33)20-5-6-21(32)31(29-20)18-4-2-3-14(11-18)19-7-8-34-30-19/h2-13H,27H2,1H3,(H,28,33)/t13-/m1/s1
InChIKeyKYJUFCLPTQSYCK-CYBMUJFWSA-N
XLogP3.98
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10556914, Example 85
CID 126666006
US10556914, Example 41
CID 126666015
N-[[4-(dimethylamino)phenyl]methyl]-3-[3-(2-fluorophenyl)-1,2-oxazol-4-yl]propanamide
CID 53161823
US10556914, Example 61
CID 126665895
N-(3-{4-[(3-isoxazolylmethyl)amino]-1-piperidinyl}phenyl)-3-(trifluoromethyl)benzamide
CID 42482821
3-Methyl-N-{3-[methyl(phenyl)amino]propyl}-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46097234
1-[3,5-Bis(1,2-oxazol-3-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393292
1-[3-(2,4-Difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-3-[3-(1,2-oxazol-3-yl)phenyl]urea
CID 44159581
3-(3-Phenylisoxazol-4-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
CID 58072170
(4S)-4-(4-fluorophenyl)-N-[2-methyl-5-(5-methyl-1,2-oxazol-3-yl)phenyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carboxamide
CID 59377593
2-(2,6-difluorophenyl)-N-[4-(2-methylphenyl)-3-(1,2-oxazol-3-yl)phenyl]acetamide
CID 69287714
2-(4-fluorophenyl)-N-[4-(2-methylphenyl)-3-(1,2-oxazol-3-yl)phenyl]acetamide
CID 69322957

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide (CID 167473591) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide is C[C@@H](NC(=O)c1ccc(=O)n(-c2cccc(-c3ccon3)c2)n1)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is KYJUFCLPTQSYCK-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-13(15-9-16(23(24,25)26)12-17(27)10-15)28-22(33)20-5-6-21(32)31(29-20)18-4-2-3-14(11-18)19-7-8-34-30-19/h2-13H,27H2,1H3,(H,28,33)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 469.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[3-(1,2-oxazol-3-yl)phenyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).