2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile

C23H30FN5 — CID 67576774

IUPAC2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile
SMILESCCN(c1nc(F)ccc1NC(C)(C)C#N)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30FN5/c1-4-29(22-20(10-11-21(24)26-22)27-23(2,3)17-25)19-12-14-28(15-13-19)16-18-8-6-5-7-9-18/h5-11,19,27H,4,12-16H2,1-3H3
InChIKeyYOOBLWRQRQGFII-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.43
Rot. Bonds7

About 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile

2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile (PubChem CID 67576774) has the molecular formula C23H30FN5 and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile
PubChem CID67576774
Molecular FormulaC23H30FN5
Molecular Weight395.53 g/mol
Exact Mass395.25
IUPAC Name2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile
SMILESCCN(c1nc(F)ccc1NC(C)(C)C#N)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30FN5/c1-4-29(22-20(10-11-21(24)26-22)27-23(2,3)17-25)19-12-14-28(15-13-19)16-18-8-6-5-7-9-18/h5-11,19,27H,4,12-16H2,1-3H3
InChIKeyYOOBLWRQRQGFII-UHFFFAOYSA-N
XLogP4.43
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-benzylpiperidin-4-yl)-2-N,3-N-diethylpyridine-2,3-diamine
CID 10497248
3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine
CID 10803757
N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine
CID 10617412
1-benzyl-N,N-dicyclopropylpiperidin-4-amine
CID 11097616
4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
CID 142036971
1-benzyl-N,N-dibutylpiperidin-4-amine
CID 102272076
(2S)-2-(1-benzylpiperidin-4-yl)-2-(4-fluorophenyl)acetonitrile
CID 129394599
2-[(1-benzylpiperidin-4-yl)-ethylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 24798111
2-[(1-benzylpiperidin-4-yl)-prop-2-ynylamino]acetonitrile
CID 90113567
6-N-(1-benzylpiperidin-4-yl)-2-N-ethyl-3,5-difluoropyridine-2,6-diamine
CID 114074043
2-N-(1-benzylpiperidin-4-yl)-3-N-ethyl-2-N-(2-methoxyethyl)-3-N-methylpyridine-2,3-diamine
CID 67692357
1-benzyl-N-methylpiperidin-4-amine
CID 4136128

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile?
The IUPAC name of 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile (CID 67576774) is 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile is CCN(c1nc(F)ccc1NC(C)(C)C#N)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile?
The InChIKey is YOOBLWRQRQGFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5/c1-4-29(22-20(10-11-21(24)26-22)27-23(2,3)17-25)19-12-14-28(15-13-19)16-18-8-6-5-7-9-18/h5-11,19,27H,4,12-16H2,1-3H3.
What are the key properties of 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile?
2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile has a molecular weight of 395.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-benzylpiperidin-4-yl)-ethylamino]-6-fluoro-3-pyridinyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 67576774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).