1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

C23H24ClFN2O2 — CID 20891701

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1CNCc1c(C(=O)O)c(C)n(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C23H24ClFN2O2/c1-14-7-4-5-8-17(14)11-26-12-18-15(2)27(16(3)22(18)23(28)29)13-19-20(24)9-6-10-21(19)25/h4-10,26H,11-13H2,1-3H3,(H,28,29)
InChIKeyUBWLBWXGGYVVEP-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.24
Rot. Bonds7

About 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20891701) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20891701
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccccc1CNCc1c(C(=O)O)c(C)n(Cc2c(F)cccc2Cl)c1C
InChIInChI=1S/C23H24ClFN2O2/c1-14-7-4-5-8-17(14)11-26-12-18-15(2)27(16(3)22(18)23(28)29)13-19-20(24)9-6-10-21(19)25/h4-10,26H,11-13H2,1-3H3,(H,28,29)
InChIKeyUBWLBWXGGYVVEP-UHFFFAOYSA-N
XLogP5.24
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

4-[[(2-chlorophenyl)methylamino]methyl]-1-[(2,5-dimethylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891529
4-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891661
1-[(2-fluorophenyl)methyl]-4-[(furan-2-ylmethylamino)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891425
4-[[(4-ethoxyphenyl)methylamino]methyl]-2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891618
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
1-[(2-chlorophenyl)methyl]-4-[[(3-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957782
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45020578
1-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957688
1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
4-[[(3-chlorophenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891378
1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891679
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-(4-fluorophenyl)-3-[(2-methylphenyl)methyl]imidazolidine
CID 92569166

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20891701) is 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is Cc1ccccc1CNCc1c(C(=O)O)c(C)n(Cc2c(F)cccc2Cl)c1C.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is UBWLBWXGGYVVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-14-7-4-5-8-17(14)11-26-12-18-15(2)27(16(3)22(18)23(28)29)13-19-20(24)9-6-10-21(19)25/h4-10,26H,11-13H2,1-3H3,(H,28,29).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 414.91 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-[[(2-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).