benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate

C30H26ClFN2O3 — CID 146235494

IUPACbenzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate
SMILESCC(C)c1ccccc1Nc1nc(-c2ccccc2F)c(Cl)cc1C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C30H26ClFN2O3/c1-19(2)21-12-7-9-15-26(21)33-30-23(16-24(31)29(34-30)22-13-6-8-14-25(22)32)27(35)17-28(36)37-18-20-10-4-3-5-11-20/h3-16,19H,17-18H2,1-2H3,(H,33,34)
InChIKeyKDGBLTAGOAEVKK-UHFFFAOYSA-N
MW517.00 g/mol
LogP7.72
Rot. Bonds9

About benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate

benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate (PubChem CID 146235494) has the molecular formula C30H26ClFN2O3 and a molecular weight of 517.00 g/mol. Its IUPAC name is benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate
PubChem CID146235494
Molecular FormulaC30H26ClFN2O3
Molecular Weight517.00 g/mol
Exact Mass516.16
IUPAC Namebenzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate
SMILESCC(C)c1ccccc1Nc1nc(-c2ccccc2F)c(Cl)cc1C(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C30H26ClFN2O3/c1-19(2)21-12-7-9-15-26(21)33-30-23(16-24(31)29(34-30)22-13-6-8-14-25(22)32)27(35)17-28(36)37-18-20-10-4-3-5-11-20/h3-16,19H,17-18H2,1-2H3,(H,33,34)
InChIKeyKDGBLTAGOAEVKK-UHFFFAOYSA-N
XLogP7.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate with MolForge

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Related Compounds

5-chloro-2-N-[2,6-di(propan-2-yl)phenyl]-6-(2-fluorophenyl)pyridine-2,3-diamine
CID 163236156
benzyl 3,5-dichloro-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridine-8-carboxylate
CID 146234930
(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
CID 101339378
methyl 5-chloro-6-(2-fluoro-6-methoxyphenyl)-2-[[4-methyl-2-(2-propan-2-ylphenyl)-3-pyridinyl]amino]pyridine-3-carboxylate;methyl 5-chloro-6-(2-fluoro-6-methoxyphenyl)-2-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]pyridine-3-carboxylate
CID 175844267
2,5-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 966223
tert-butyl (2R,5S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292565
benzyl 2-[(2,5-dichlorobenzoyl)amino]acetate
CID 26878280
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398
2-(aminomethyl)-3-fluoro-N-(2-propan-2-ylphenyl)aniline
CID 82300597
ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate
CID 176913566
2-(2-aminoethoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 79463489
5-chloro-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 80760078

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate?
The IUPAC name of benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate (CID 146235494) is benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate.
What is the SMILES notation for benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate?
The canonical SMILES for benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate is CC(C)c1ccccc1Nc1nc(-c2ccccc2F)c(Cl)cc1C(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate?
The InChIKey is KDGBLTAGOAEVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN2O3/c1-19(2)21-12-7-9-15-26(21)33-30-23(16-24(31)29(34-30)22-13-6-8-14-25(22)32)27(35)17-28(36)37-18-20-10-4-3-5-11-20/h3-16,19H,17-18H2,1-2H3,(H,33,34).
What are the key properties of benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate?
benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate has a molecular weight of 517.00 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate is sourced from PubChem (CID 146235494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).