3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C24H27FN6O2 — CID 162725151

IUPAC3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ccncc2N2CCNCC2)ccc1CNC(=O)c1nc(C2(CF)CC2)no1
InChIInChI=1S/C24H27FN6O2/c1-16-12-17(19-4-7-27-14-20(19)31-10-8-26-9-11-31)2-3-18(16)13-28-21(32)22-29-23(30-33-22)24(15-25)5-6-24/h2-4,7,12,14,26H,5-6,8-11,13,15H2,1H3,(H,28,32)
InChIKeySNJABMJSUOPZNN-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.78
Rot. Bonds7

About 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 162725151) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID162725151
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2ccncc2N2CCNCC2)ccc1CNC(=O)c1nc(C2(CF)CC2)no1
InChIInChI=1S/C24H27FN6O2/c1-16-12-17(19-4-7-27-14-20(19)31-10-8-26-9-11-31)2-3-18(16)13-28-21(32)22-29-23(30-33-22)24(15-25)5-6-24/h2-4,7,12,14,26H,5-6,8-11,13,15H2,1H3,(H,28,32)
InChIKeySNJABMJSUOPZNN-UHFFFAOYSA-N
XLogP2.78
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-tert-butyl-N-[[4-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-4-pyridinyl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162724965
5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725093
tert-butyl N-[1-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-3-pyridinyl]piperidin-3-yl]-N-methylcarbamate
CID 162725298
5-tert-butyl-N-[[4-(3-fluoro-5-piperazin-1-yl-4-pyridinyl)-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 162725276
5-tert-butyl-N-[[2-methyl-4-(3-piperidin-4-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide;hydrochloride
CID 162725376
5-tert-butyl-N-[[2-methyl-4-[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 162725200
1-tert-butyl-N-[[2-methyl-4-(5-piperazin-1-ylpyrimidin-4-yl)phenyl]methyl]triazole-4-carboxamide
CID 162725118
tert-butyl 4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 162725233
2-tert-butyl-4-[4-[4-[[(3-tert-butyl-1,2,4-oxadiazole-5-carbonyl)amino]methyl]-3-(difluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylic acid
CID 175499780
1-tert-butyl-N-[[2-methyl-4-[3-[(3S)-3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide
CID 162725169
1-tert-butyl-N-[[2-methyl-4-[3-[3-(methylamino)piperidin-1-yl]-4-pyridinyl]phenyl]methyl]triazole-4-carboxamide;hydrochloride
CID 162725209
2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid
CID 175499794

Frequently Asked Questions

What is the IUPAC name of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 162725151) is 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2ccncc2N2CCNCC2)ccc1CNC(=O)c1nc(C2(CF)CC2)no1.
What is the InChIKey of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is SNJABMJSUOPZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-16-12-17(19-4-7-27-14-20(19)31-10-8-26-9-11-31)2-3-18(16)13-28-21(32)22-29-23(30-33-22)24(15-25)5-6-24/h2-4,7,12,14,26H,5-6,8-11,13,15H2,1H3,(H,28,32).
What are the key properties of 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(fluoromethyl)cyclopropyl]-N-[[2-methyl-4-(3-piperazin-1-yl-4-pyridinyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 162725151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).