(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone

C20H20FN5O — CID 125007681

IUPAC(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCn1ccnc1-c1cc(C[C@@H]2CCN(C(=O)c3cccc(F)c3)C2)ncn1
InChIInChI=1S/C20H20FN5O/c1-25-8-6-22-19(25)18-11-17(23-13-24-18)9-14-5-7-26(12-14)20(27)15-3-2-4-16(21)10-15/h2-4,6,8,10-11,13-14H,5,7,9,12H2,1H3/t14-/m0/s1
InChIKeyUPJPFKMULAWCFP-AWEZNQCLSA-N
MW365.41 g/mol
LogP2.72
Rot. Bonds4

About (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone

(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 125007681) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID125007681
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESCn1ccnc1-c1cc(C[C@@H]2CCN(C(=O)c3cccc(F)c3)C2)ncn1
InChIInChI=1S/C20H20FN5O/c1-25-8-6-22-19(25)18-11-17(23-13-24-18)9-14-5-7-26(12-14)20(27)15-3-2-4-16(21)10-15/h2-4,6,8,10-11,13-14H,5,7,9,12H2,1H3/t14-/m0/s1
InChIKeyUPJPFKMULAWCFP-AWEZNQCLSA-N
XLogP2.72
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854
cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 125025489
[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124991197
6-[[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]methyl]-N-methylpyrimidine-4-carboxamide
CID 124996307
3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
CID 124949985
[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 124991268
[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 124977592
[(3S)-3-[[6-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125006454
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
[(3R)-3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124989034
2-[[1-(3-fluorobenzoyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 166317610
4-(1-methylimidazol-2-yl)-6-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
CID 124641296

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 125007681) is (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone is Cn1ccnc1-c1cc(C[C@@H]2CCN(C(=O)c3cccc(F)c3)C2)ncn1.
What is the InChIKey of (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UPJPFKMULAWCFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-25-8-6-22-19(25)18-11-17(23-13-24-18)9-14-5-7-26(12-14)20(27)15-3-2-4-16(21)10-15/h2-4,6,8,10-11,13-14H,5,7,9,12H2,1H3/t14-/m0/s1.
What are the key properties of (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone?
(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 365.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125007681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).