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

C23H25FN2O2S — CID 20891679

IUPAC1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCSc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H25FN2O2S/c1-15-21(13-25-12-17-6-10-20(29-3)11-7-17)22(23(27)28)16(2)26(15)14-18-4-8-19(24)9-5-18/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyXCTKDYMQZHOSCC-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.00
Rot. Bonds8

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

1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20891679) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20891679
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC Name1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCSc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H25FN2O2S/c1-15-21(13-25-12-17-6-10-20(29-3)11-7-17)22(23(27)28)16(2)26(15)14-18-4-8-19(24)9-5-18/h4-11,25H,12-14H2,1-3H3,(H,27,28)
InChIKeyXCTKDYMQZHOSCC-UHFFFAOYSA-N
XLogP5.00
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957562
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957898
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[2-(4-methylsulfanylphenyl)ethylamino]methyl]pyrrole-3-carboxylic acid
CID 20957628
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891461
1-[(3-chlorophenyl)methyl]-4-[[(4-chlorophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957688
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891381
1-[(3-fluorophenyl)methyl]-2,5-dimethyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20957630
4-[[(4-ethylphenyl)methylamino]methyl]-2,5-dimethyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxylic acid
CID 20891633
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208880
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
1-[(2-fluorophenyl)methyl]-4-[[(4-methoxyphenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20891426
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
CID 20891803

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20891679) is 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is CSc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(F)cc3)c2C)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is XCTKDYMQZHOSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-15-21(13-25-12-17-6-10-20(29-3)11-7-17)22(23(27)28)16(2)26(15)14-18-4-8-19(24)9-5-18/h4-11,25H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 412.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).