2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C15H21FN4O — CID 164611191

IUPAC2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1
InChIInChI=1S/C15H21FN4O/c1-19-4-6-20(7-5-19)15(21)10-17-13-8-12(13)11-2-3-14(16)18-9-11/h2-3,9,12-13,17H,4-8,10H2,1H3/t12-,13+/m0/s1
InChIKeyLILBWONNSUGTNM-QWHCGFSZSA-N
MW292.36 g/mol
LogP0.44
Rot. Bonds4

About 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 164611191) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID164611191
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1
InChIInChI=1S/C15H21FN4O/c1-19-4-6-20(7-5-19)15(21)10-17-13-8-12(13)11-2-3-14(16)18-9-11/h2-3,9,12-13,17H,4-8,10H2,1H3/t12-,13+/m0/s1
InChIKeyLILBWONNSUGTNM-QWHCGFSZSA-N
XLogP0.44
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(3-fluoro-4-methyl-pyridin-2-ylmethyl)-acetamide
CID 447221
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
N-(3-methylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 10425450
N-cyclopropyl-1-(4-phenylpyridin-3-yl)piperidine-4-carboxamide
CID 118450420
(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
Ethanediamide, N,N'-bis(4-pyridinylmethyl)-
CID 3121386
(4R,5R)-5-amino-1-[2-(pyridin-4-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16204466
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-3-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895814
N-(2,5-Dimethylphenyl)-N'-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}ethanediamide
CID 16017330
N'-(2-Phenylethyl)-N-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017378
N'-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 3117747
4-Methyl-1-(m-tolylcarbamoyl-methyl)-pyridinium
CID 24747032

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 164611191) is 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(F)nc2)CC1.
What is the InChIKey of 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is LILBWONNSUGTNM-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-19-4-6-20(7-5-19)15(21)10-17-13-8-12(13)11-2-3-14(16)18-9-11/h2-3,9,12-13,17H,4-8,10H2,1H3/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 292.36 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-(6-fluoro-3-pyridinyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 164611191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).