[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

C20H24FN5O2 — CID 120922386

IUPAC[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cn1
InChIInChI=1S/C20H24FN5O2/c1-24-13-15(10-23-24)17-11-22-12-18(17)20(28)26-7-5-25(6-8-26)19(27)14-3-2-4-16(21)9-14/h2-4,9-10,13,17-18,22H,5-8,11-12H2,1H3/t17-,18+/m1/s1
InChIKeyNLYOHHHRIOLWSV-MSOLQXFVSA-N
MW385.44 g/mol
LogP0.85
Rot. Bonds3

About [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 120922386) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
PubChem CID120922386
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cn1
InChIInChI=1S/C20H24FN5O2/c1-24-13-15(10-23-24)17-11-22-12-18(17)20(28)26-7-5-25(6-8-26)19(27)14-3-2-4-16(21)9-14/h2-4,9-10,13,17-18,22H,5-8,11-12H2,1H3/t17-,18+/m1/s1
InChIKeyNLYOHHHRIOLWSV-MSOLQXFVSA-N
XLogP0.85
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922401
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[4-(4-ethylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120925190
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
4-fluoro-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]benzamide
CID 120922352
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-thiophen-2-ylpiperazin-1-yl)methanone
CID 120942411
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120921904
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120926114
1,3-dihydroisoindol-2-yl-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120931629
[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120939808

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (CID 120922386) is [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cn1.
What is the InChIKey of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is NLYOHHHRIOLWSV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-24-13-15(10-23-24)17-11-22-12-18(17)20(28)26-7-5-25(6-8-26)19(27)14-3-2-4-16(21)9-14/h2-4,9-10,13,17-18,22H,5-8,11-12H2,1H3/t17-,18+/m1/s1.
What are the key properties of [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 385.44 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 120922386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).