2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one

C24H24FN3O2 — CID 96534579

IUPAC2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one
SMILESC[C@]1(CCc2ccccc2)CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C24H24FN3O2/c1-24(14-13-18-5-3-2-4-6-18)15-16-27(17-24)23(30)21-11-12-22(29)28(26-21)20-9-7-19(25)8-10-20/h2-12H,13-17H2,1H3/t24-/m0/s1
InChIKeyKIXCVKXMWCUXNM-DEOSSOPVSA-N
MW405.47 g/mol
LogP3.86
Rot. Bonds5

About 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one

2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one (PubChem CID 96534579) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one
PubChem CID96534579
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one
SMILESC[C@]1(CCc2ccccc2)CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C24H24FN3O2/c1-24(14-13-18-5-3-2-4-6-18)15-16-27(17-24)23(30)21-11-12-22(29)28(26-21)20-9-7-19(25)8-10-20/h2-12H,13-17H2,1H3/t24-/m0/s1
InChIKeyKIXCVKXMWCUXNM-DEOSSOPVSA-N
XLogP3.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695620
2-[3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055855
6-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-2-phenylpyridazin-3-one
CID 120820095
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 120804017
1-(4-fluorophenyl)-6-oxo-N-(2-phenylethyl)-N-prop-2-enylpyridazine-3-carboxamide
CID 47082609
6-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 124589320
ethyl 1-[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]-3-(methoxymethyl)piperidine-3-carboxylate
CID 119051226
1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256456
(2R)-2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119339754
2-(4-fluorophenyl)-6-[(3S)-3-(methylamino)piperidine-1-carbonyl]pyridazin-3-one
CID 124574819
6-[(5S,7S)-7-ethyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 100633675
2-(cyclopropylmethylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811839

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one (CID 96534579) is 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one is C[C@]1(CCc2ccccc2)CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one?
The InChIKey is KIXCVKXMWCUXNM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-24(14-13-18-5-3-2-4-6-18)15-16-27(17-24)23(30)21-11-12-22(29)28(26-21)20-9-7-19(25)8-10-20/h2-12H,13-17H2,1H3/t24-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one?
2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one has a molecular weight of 405.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[(3S)-3-methyl-3-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 96534579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).