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

C20H24FN3O2 — CID 124971538

IUPAC4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cc(F)ccc2C(=O)O)cc([C@@H]2CCCCN2C(C)C)n1
InChIInChI=1S/C20H24FN3O2/c1-12(2)24-9-5-4-6-19(24)18-11-17(22-13(3)23-18)16-10-14(21)7-8-15(16)20(25)26/h7-8,10-12,19H,4-6,9H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyJXICXQLQHVRZCD-IBGZPJMESA-N
MW357.43 g/mol
LogP4.22
Rot. Bonds4

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

4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 124971538) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
PubChem CID124971538
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2cc(F)ccc2C(=O)O)cc([C@@H]2CCCCN2C(C)C)n1
InChIInChI=1S/C20H24FN3O2/c1-12(2)24-9-5-4-6-19(24)18-11-17(22-13(3)23-18)16-10-14(21)7-8-15(16)20(25)26/h7-8,10-12,19H,4-6,9H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyJXICXQLQHVRZCD-IBGZPJMESA-N
XLogP4.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 125019657
2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
CID 125026091
2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid
CID 95827139
(2R)-2-(4-fluorophenyl)-1-propan-2-ylpiperidine
CID 124501109
4-fluoro-2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120546
2-methyl-4-[(2R)-1-methylpiperidin-2-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 124994880
(2R)-2-(2,5-difluorophenyl)-1-propan-2-ylpyrrolidine
CID 166802320
3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256786
3-[2-methyl-6-(1-propan-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]-N-(1H-pyrazol-4-yl)propanamide
CID 110258139
N-[1-cyclohexyl-2-[2-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 25066773
6-(2,4-difluorophenyl)-2-methylpyridine-3-carboxylic acid
CID 69042733
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid
CID 125006923

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid (CID 124971538) is 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid is Cc1nc(-c2cc(F)ccc2C(=O)O)cc([C@@H]2CCCCN2C(C)C)n1.
What is the InChIKey of 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is JXICXQLQHVRZCD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-12(2)24-9-5-4-6-19(24)18-11-17(22-13(3)23-18)16-10-14(21)7-8-15(16)20(25)26/h7-8,10-12,19H,4-6,9H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 357.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 124971538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).