2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide

C21H16F5N3O3 — CID 175383126

IUPAC2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(F)[C@H](O)C(F)F)c(=O)n(-c3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C21H16F5N3O3/c1-10-2-4-11(5-3-10)16-9-15(20(31)27-19(26)17(30)18(24)25)21(32)29(28-16)14-7-12(22)6-13(23)8-14/h2-9,17-19,30H,1H3,(H,27,31)/t17-,19?/m1/s1
InChIKeySAKNGSAABRZBCR-DUSLRRAJSA-N
MW453.37 g/mol
LogP3.14
Rot. Bonds6

About 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide

2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide (PubChem CID 175383126) has the molecular formula C21H16F5N3O3 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
PubChem CID175383126
Molecular FormulaC21H16F5N3O3
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Name2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(F)[C@H](O)C(F)F)c(=O)n(-c3cc(F)cc(F)c3)n2)cc1
InChIInChI=1S/C21H16F5N3O3/c1-10-2-4-11(5-3-10)16-9-15(20(31)27-19(26)17(30)18(24)25)21(32)29(28-16)14-7-12(22)6-13(23)8-14/h2-9,17-19,30H,1H3,(H,27,31)/t17-,19?/m1/s1
InChIKeySAKNGSAABRZBCR-DUSLRRAJSA-N
XLogP3.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-2-(3,5-difluorophenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide
CID 175383176
3-oxo-2-pyridin-3-yl-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413296
2-(3-fluorophenyl)-6-(4-methoxyphenyl)-3-oxo-N-(1,1,3-trifluoro-3-hydroxypropan-2-yl)pyridazine-4-carboxamide
CID 175383128
2-(3-fluorophenyl)-3-oxo-N-[(2R)-1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl]-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175383185
N-[(2S)-3,3-difluoro-2-hydroxypropyl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142410934
6-(4-chlorophenyl)-2-(3-fluorophenyl)-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-3-oxopyridazine-4-carboxamide
CID 138634063
6-(4-chlorophenyl)-3-oxo-2-pyridin-3-yl-N-(1,1,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)pyridazine-4-carboxamide
CID 175413314
6-(4-chlorophenyl)-2-(5-fluoro-3-pyridinyl)-N-(2-hydroxy-2-methylpropyl)-3-oxopyridazine-4-carboxamide
CID 135303923
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203
6-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)propyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896836
3-oxo-2-pyridin-3-yl-N-(1,1,3-trifluoro-3-hydroxypropan-2-yl)-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 175413350
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896875

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The IUPAC name of 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide (CID 175383126) is 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide is Cc1ccc(-c2cc(C(=O)NC(F)[C@H](O)C(F)F)c(=O)n(-c3cc(F)cc(F)c3)n2)cc1.
What is the InChIKey of 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
The InChIKey is SAKNGSAABRZBCR-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H16F5N3O3/c1-10-2-4-11(5-3-10)16-9-15(20(31)27-19(26)17(30)18(24)25)21(32)29(28-16)14-7-12(22)6-13(23)8-14/h2-9,17-19,30H,1H3,(H,27,31)/t17-,19?/m1/s1.
What are the key properties of 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide?
2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-6-(4-methylphenyl)-3-oxo-N-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]pyridazine-4-carboxamide is sourced from PubChem (CID 175383126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).