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

C49H40Cl2F2N2O6 — CID 146254630

IUPAC5-[[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
SMILESCC(C)c1cccc2c1C(=O)c1c(C(=O)O)nc(-c3ccccc3F)c(Cl)c1C2Cc1ccc(C(C)C)c(C(=O)c2nc(-c3ccccc3F)c(Cl)cc2C(=O)O)c1C(C)C
InChIInChI=1S/C49H40Cl2F2N2O6/c1-22(2)26-14-11-15-28-31(38-40(46(56)37(26)28)45(49(60)61)55-43(41(38)51)30-13-8-10-17-35(30)53)20-25-18-19-27(23(3)4)39(36(25)24(5)6)47(57)44-32(48(58)59)21-33(50)42(54-44)29-12-7-9-16-34(29)52/h7-19,21-24,31H,20H2,1-6H3,(H,58,59)(H,60,61)
InChIKeyQCDOYQHUPJUSNA-UHFFFAOYSA-N
MW861.77 g/mol
LogP12.31
Rot. Bonds11

About 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

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 (PubChem CID 146254630) has the molecular formula C49H40Cl2F2N2O6 and a molecular weight of 861.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID146254630
Molecular FormulaC49H40Cl2F2N2O6
Molecular Weight861.77 g/mol
Exact Mass860.22
IUPAC Name5-[[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
SMILESCC(C)c1cccc2c1C(=O)c1c(C(=O)O)nc(-c3ccccc3F)c(Cl)c1C2Cc1ccc(C(C)C)c(C(=O)c2nc(-c3ccccc3F)c(Cl)cc2C(=O)O)c1C(C)C
InChIInChI=1S/C49H40Cl2F2N2O6/c1-22(2)26-14-11-15-28-31(38-40(46(56)37(26)28)45(49(60)61)55-43(41(38)51)30-13-8-10-17-35(30)53)20-25-18-19-27(23(3)4)39(36(25)24(5)6)47(57)44-32(48(58)59)21-33(50)42(54-44)29-12-7-9-16-34(29)52/h7-19,21-24,31H,20H2,1-6H3,(H,58,59)(H,60,61)
InChIKeyQCDOYQHUPJUSNA-UHFFFAOYSA-N
XLogP12.31
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.77
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 5-chloro-2-[2,6-di(propan-2-yl)benzoyl]-6-(2-fluorophenyl)pyridine-3-carboxylate
CID 146235027
5-chloro-2-N-[2,6-di(propan-2-yl)phenyl]-6-(2-fluorophenyl)pyridine-2,3-diamine
CID 163236156
benzyl 3-[5-chloro-6-(2-fluorophenyl)-2-(2-propan-2-ylanilino)-3-pyridinyl]-3-oxopropanoate
CID 146235494
2-[1-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethylcarbamoyl]benzoic acid
CID 76599342
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103373
6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-4-(1-prop-2-enoylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235154
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
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
CID 153292848
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
2-phenyl-3,4-di(propan-2-yl)benzoic acid
CID 70035645
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292993
tert-butyl (3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cccc2c1C(=O)c1c(C(=O)O)nc(-c3ccccc3F)c(Cl)c1C2Cc1ccc(C(C)C)c(C(=O)c2nc(-c3ccccc3F)c(Cl)cc2C(=O)O)c1C(C)C.
What is the InChIKey of 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?
The InChIKey is QCDOYQHUPJUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40Cl2F2N2O6/c1-22(2)26-14-11-15-28-31(38-40(46(56)37(26)28)45(49(60)61)55-43(41(38)51)30-13-8-10-17-35(30)53)20-25-18-19-27(23(3)4)39(36(25)24(5)6)47(57)44-32(48(58)59)21-33(50)42(54-44)29-12-7-9-16-34(29)52/h7-19,21-24,31H,20H2,1-6H3,(H,58,59)(H,60,61).
What are the key properties of 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?
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 has a molecular weight of 861.77 g/mol, XLogP of 12.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146254630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).