1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

C18H15F4N3O2 — CID 141133978

IUPAC1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CC2N=CC=CN2F)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F4N3O2/c1-11-13(17(26)27)9-24(10-15-23-7-4-8-25(15)22)16(11)12-5-2-3-6-14(12)18(19,20)21/h2-9,15H,10H2,1H3,(H,26,27)
InChIKeyDLJSBDURIVODDB-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.29
Rot. Bonds4

About 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid

1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (PubChem CID 141133978) has the molecular formula C18H15F4N3O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
PubChem CID141133978
Molecular FormulaC18H15F4N3O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CC2N=CC=CN2F)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H15F4N3O2/c1-11-13(17(26)27)9-24(10-15-23-7-4-8-25(15)22)16(11)12-5-2-3-6-14(12)18(19,20)21/h2-9,15H,10H2,1H3,(H,26,27)
InChIKeyDLJSBDURIVODDB-UHFFFAOYSA-N
XLogP4.29
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-methylpyrrole-3-carboxylic acid
CID 67012945
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174775234
[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
CID 174693478
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
5-(2-chlorophenyl)-1-(2-hydroxyethyl)-4-methylpyrrole-3-carboxylic acid
CID 69123815
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
CID 134565215
4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 115069883
[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174693474
4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 135368263

Frequently Asked Questions

What is the IUPAC name of 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid (CID 141133978) is 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(CC2N=CC=CN2F)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
The InChIKey is DLJSBDURIVODDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2/c1-11-13(17(26)27)9-24(10-15-23-7-4-8-25(15)22)16(11)12-5-2-3-6-14(12)18(19,20)21/h2-9,15H,10H2,1H3,(H,26,27).
What are the key properties of 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid?
1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid has a molecular weight of 381.33 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 141133978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).