methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate

C26H25ClFNO3 — CID 146235027

IUPACmethyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(-c2ccccc2F)nc1C(=O)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H25ClFNO3/c1-14(2)16-10-8-11-17(15(3)4)22(16)25(30)24-19(26(31)32-5)13-20(27)23(29-24)18-9-6-7-12-21(18)28/h6-15H,1-5H3
InChIKeyMHTTYBTZZBWYRK-UHFFFAOYSA-N
MW453.94 g/mol
LogP6.81
Rot. Bonds6

About methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate

methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate (PubChem CID 146235027) has the molecular formula C26H25ClFNO3 and a molecular weight of 453.94 g/mol. Its IUPAC name is methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate
PubChem CID146235027
Molecular FormulaC26H25ClFNO3
Molecular Weight453.94 g/mol
Exact Mass453.15
IUPAC Namemethyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(-c2ccccc2F)nc1C(=O)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H25ClFNO3/c1-14(2)16-10-8-11-17(15(3)4)22(16)25(30)24-19(26(31)32-5)13-20(27)23(29-24)18-9-6-7-12-21(18)28/h6-15H,1-5H3
InChIKeyMHTTYBTZZBWYRK-UHFFFAOYSA-N
XLogP6.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-chloro-2-N-[2,6-di(propan-2-yl)phenyl]-6-(2-fluorophenyl)pyridine-2,3-diamine
CID 163236156
5-[[3-[3-carboxy-5-chloro-6-(2-fluorophenyl)pyridine-2-carbonyl]-2,4-di(propan-2-yl)phenyl]methyl]-4-chloro-3-(2-fluorophenyl)-10-oxo-9-propan-2-yl-5H-benzo[g]isoquinoline-1-carboxylic acid
CID 146254630
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate
CID 146235494
methyl 6-cyano-5-fluoro-2-(2-fluorophenyl)pyridine-3-carboxylate
CID 67460485
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
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
methyl 4-chloro-2-[1-(2-fluorophenyl)ethylamino]benzoate
CID 43680646
methyl 2-(2,3-difluorophenyl)-4,5-difluorobenzoate
CID 134635154

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate (CID 146235027) is methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate is COC(=O)c1cc(Cl)c(-c2ccccc2F)nc1C(=O)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate?
The InChIKey is MHTTYBTZZBWYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO3/c1-14(2)16-10-8-11-17(15(3)4)22(16)25(30)24-19(26(31)32-5)13-20(27)23(29-24)18-9-6-7-12-21(18)28/h6-15H,1-5H3.
What are the key properties of methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate?
methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate has a molecular weight of 453.94 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 146235027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).