4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid

C19H22FN3O2 — CID 118740316

IUPAC4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cc(-c3cc(F)ccc3C(=O)O)ncn2)C1
InChIInChI=1S/C19H22FN3O2/c1-12(2)23-6-5-13(10-23)7-15-9-18(22-11-21-15)17-8-14(20)3-4-16(17)19(24)25/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,24,25)
InChIKeySNMXSGVAWFYJSV-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.25
Rot. Bonds5

About 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid

4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 118740316) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
PubChem CID118740316
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cc(-c3cc(F)ccc3C(=O)O)ncn2)C1
InChIInChI=1S/C19H22FN3O2/c1-12(2)23-6-5-13(10-23)7-15-9-18(22-11-21-15)17-8-14(20)3-4-16(17)19(24)25/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,24,25)
InChIKeySNMXSGVAWFYJSV-UHFFFAOYSA-N
XLogP3.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Phenyl-4-pyrimidinecarboxylic acid
CID 12582972
6-(3,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 67218051
6-(3-Fluorophenyl)pyrimidine-4-carboxylic acid
CID 67218312
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
6-[4-Fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44633152
6-[3-(Trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44633259
6-(2,4-Difluorophenyl)pyrimidine-4-carboxylic acid
CID 44633501
6-(3-Methylphenyl)pyrimidine-4-carboxylic acid
CID 44633929
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid (CID 118740316) is 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid is CC(C)N1CCC(Cc2cc(-c3cc(F)ccc3C(=O)O)ncn2)C1.
What is the InChIKey of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is SNMXSGVAWFYJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-12(2)23-6-5-13(10-23)7-15-9-18(22-11-21-15)17-8-14(20)3-4-16(17)19(24)25/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,24,25).
What are the key properties of 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid?
4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).