[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone

C23H19F4N3O2 — CID 4748601

IUPAC[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)c3ccccc3n2)c(C)c1
InChIInChI=1S/C23H19F4N3O2/c1-12-7-8-14(13(2)9-12)18-10-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)11-19(29-30)20(24)25/h3-10,22,29,32H,11H2,1-2H3
InChIKeyBHVJWYBOSNCKHZ-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.93
Rot. Bonds3

About [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone

[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone (PubChem CID 4748601) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone
PubChem CID4748601
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)c3ccccc3n2)c(C)c1
InChIInChI=1S/C23H19F4N3O2/c1-12-7-8-14(13(2)9-12)18-10-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)11-19(29-30)20(24)25/h3-10,22,29,32H,11H2,1-2H3
InChIKeyBHVJWYBOSNCKHZ-UHFFFAOYSA-N
XLogP4.93
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(4-ethylphenyl)quinolin-4-yl]methanone
CID 4748507
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560497
(4-aminopiperidin-1-yl)-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119373566
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 5205838
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 120804488
2-(2,4-dimethylphenyl)-N-[2-[[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4178944
2-(2,4-dimethylphenyl)-N,N-bis(2-methylpropyl)quinoline-4-carboxamide
CID 4119732
[1-[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950320
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
N,N-dicyclohexyl-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 4176250
N-cyclopentyl-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 3667431
[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-(2,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 4069317

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone (CID 4748601) is [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone is Cc1ccc(-c2cc(C(=O)N3NC(=C(F)F)CC3(O)C(F)F)c3ccccc3n2)c(C)c1.
What is the InChIKey of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone?
The InChIKey is BHVJWYBOSNCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-12-7-8-14(13(2)9-12)18-10-16(15-5-3-4-6-17(15)28-18)21(31)30-23(32,22(26)27)11-19(29-30)20(24)25/h3-10,22,29,32H,11H2,1-2H3.
What are the key properties of [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone?
[5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone has a molecular weight of 445.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-3-(difluoromethylidene)-5-hydroxypyrazolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4748601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).