2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid

C21H24FN3O3 — CID 125026091

IUPAC2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
SMILESCc1nc(-c2cc(F)ccc2C(=O)O)cc([C@@H]2CCCN2C(=O)C(C)(C)C)n1
InChIInChI=1S/C21H24FN3O3/c1-12-23-16(15-10-13(22)7-8-14(15)19(26)27)11-17(24-12)18-6-5-9-25(18)20(28)21(2,3)4/h7-8,10-11,18H,5-6,9H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyZRDBXZYNQPXMJW-SFHVURJKSA-N
MW385.44 g/mol
LogP4.00
Rot. Bonds3

About 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid

2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid (PubChem CID 125026091) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
PubChem CID125026091
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
SMILESCc1nc(-c2cc(F)ccc2C(=O)O)cc([C@@H]2CCCN2C(=O)C(C)(C)C)n1
InChIInChI=1S/C21H24FN3O3/c1-12-23-16(15-10-13(22)7-8-14(15)19(26)27)11-17(24-12)18-6-5-9-25(18)20(28)21(2,3)4/h7-8,10-11,18H,5-6,9H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyZRDBXZYNQPXMJW-SFHVURJKSA-N
XLogP4.00
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid with MolForge

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Related Compounds

4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124971538
5-[6-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-2-methylpyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110120507
1-[(2S)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 125006640
1-[(2R)-2-[6-(2-ethylpyrazol-3-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 124996798
2-(2-fluorophenyl)-2-methyl-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110091144
3-[6-(1-acetylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]benzoic acid
CID 110120260
1-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110135353
2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 125019657
(5-fluoro-1H-indol-2-yl)-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 124976851
1-[2-[4-(4-acetylpiperazin-1-yl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 110092922
1-[2-[2-methyl-6-(1H-pyrazol-5-yl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110101313
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551731

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
The IUPAC name of 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid (CID 125026091) is 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid is Cc1nc(-c2cc(F)ccc2C(=O)O)cc([C@@H]2CCCN2C(=O)C(C)(C)C)n1.
What is the InChIKey of 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
The InChIKey is ZRDBXZYNQPXMJW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-12-23-16(15-10-13(22)7-8-14(15)19(26)27)11-17(24-12)18-6-5-9-25(18)20(28)21(2,3)4/h7-8,10-11,18H,5-6,9H2,1-4H3,(H,26,27)/t18-/m0/s1.
What are the key properties of 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid?
2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid has a molecular weight of 385.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 125026091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).