4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide

C21H19F2N3O3 — CID 175582959

IUPAC4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)(F)CO)c1)c1cc(=O)n(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C21H19F2N3O3/c1-13(14-6-5-7-15(10-14)21(22,23)12-27)17-11-18(28)26(25-19(17)20(24)29)16-8-3-2-4-9-16/h2-11,13,27H,12H2,1H3,(H2,24,29)/t13-/m1/s1
InChIKeyFOSKZOWUPZPZCW-CYBMUJFWSA-N
MW399.40 g/mol
LogP2.57
Rot. Bonds6

About 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide

4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 175582959) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide
PubChem CID175582959
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide
SMILESC[C@H](c1cccc(C(F)(F)CO)c1)c1cc(=O)n(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C21H19F2N3O3/c1-13(14-6-5-7-15(10-14)21(22,23)12-27)17-11-18(28)26(25-19(17)20(24)29)16-8-3-2-4-9-16/h2-11,13,27H,12H2,1H3,(H2,24,29)/t13-/m1/s1
InChIKeyFOSKZOWUPZPZCW-CYBMUJFWSA-N
XLogP2.57
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide?
The IUPAC name of 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide (CID 175582959) is 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide.
What is the SMILES notation for 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide?
The canonical SMILES for 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide is C[C@H](c1cccc(C(F)(F)CO)c1)c1cc(=O)n(-c2ccccc2)nc1C(N)=O.
What is the InChIKey of 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide?
The InChIKey is FOSKZOWUPZPZCW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-13(14-6-5-7-15(10-14)21(22,23)12-27)17-11-18(28)26(25-19(17)20(24)29)16-8-3-2-4-9-16/h2-11,13,27H,12H2,1H3,(H2,24,29)/t13-/m1/s1.
What are the key properties of 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide?
4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]-6-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 175582959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).