4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde

C27H22FN3O3 — CID 167167860

IUPAC4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(-c4cc(C=O)c(O)c5ccccc45)nc3)c(F)c2)C1
InChIInChI=1S/C27H22FN3O3/c1-30-10-11-31(16-30)27(34)17-6-8-20(24(28)13-17)18-7-9-25(29-14-18)23-12-19(15-32)26(33)22-5-3-2-4-21(22)23/h2-9,12-15,33H,10-11,16H2,1H3
InChIKeyHSIVRQLCSMUHSP-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.57
Rot. Bonds4

About 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde

4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde (PubChem CID 167167860) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde
PubChem CID167167860
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Name4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde
SMILESCN1CCN(C(=O)c2ccc(-c3ccc(-c4cc(C=O)c(O)c5ccccc45)nc3)c(F)c2)C1
InChIInChI=1S/C27H22FN3O3/c1-30-10-11-31(16-30)27(34)17-6-8-20(24(28)13-17)18-7-9-25(29-14-18)23-12-19(15-32)26(33)22-5-3-2-4-21(22)23/h2-9,12-15,33H,10-11,16H2,1H3
InChIKeyHSIVRQLCSMUHSP-UHFFFAOYSA-N
XLogP4.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 141381358
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylindol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118671727
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118676917
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
[3-formyl-2-hydroxy-5-[3-(4-methylpiperazine-1-carbonyl)phenyl]phenyl] hydrogen carbonate
CID 126763359
4-(6-phenylpyridine-3-carbonyl)piperazine-1-carbaldehyde
CID 110683635
(7-fluoroquinolin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 110489748
[3-(5-hydroxy-2-pyridinyl)phenyl]-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
CID 122571578
[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 123963220
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde?
The IUPAC name of 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde (CID 167167860) is 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde.
What is the SMILES notation for 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde?
The canonical SMILES for 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde is CN1CCN(C(=O)c2ccc(-c3ccc(-c4cc(C=O)c(O)c5ccccc45)nc3)c(F)c2)C1.
What is the InChIKey of 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde?
The InChIKey is HSIVRQLCSMUHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-30-10-11-31(16-30)27(34)17-6-8-20(24(28)13-17)18-7-9-25(29-14-18)23-12-19(15-32)26(33)22-5-3-2-4-21(22)23/h2-9,12-15,33H,10-11,16H2,1H3.
What are the key properties of 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde?
4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde has a molecular weight of 455.49 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-4-(3-methylimidazolidine-1-carbonyl)phenyl]-2-pyridinyl]-1-hydroxynaphthalene-2-carbaldehyde is sourced from PubChem (CID 167167860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).