5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

C16H22N4O — CID 126439587

IUPAC5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C16H22N4O/c17-10-13-9-15(18-11-13)16(21)20-8-2-1-5-14(20)12-19-6-3-4-7-19/h9,11,14,18H,1-8,12H2/t14-/m0/s1
InChIKeyAYPLKNIFEOJCJW-AWEZNQCLSA-N
MW286.38 g/mol
LogP1.98
Rot. Bonds3

About 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 126439587) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID126439587
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCCC[C@H]2CN2CCCC2)c1
InChIInChI=1S/C16H22N4O/c17-10-13-9-15(18-11-13)16(21)20-8-2-1-5-14(20)12-19-6-3-4-7-19/h9,11,14,18H,1-8,12H2/t14-/m0/s1
InChIKeyAYPLKNIFEOJCJW-AWEZNQCLSA-N
XLogP1.98
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 111969485
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyrrole-3-carbonitrile
CID 127403442
5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 97076194
(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 56778866
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602653
5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874
(2,4-dimethyl-1H-pyrrol-3-yl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 141401424
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344276
(4-bromo-1H-pyrrol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411245
5-[(3S)-3-(3,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 96570569

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 126439587) is 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CCCC[C@H]2CN2CCCC2)c1.
What is the InChIKey of 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is AYPLKNIFEOJCJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O/c17-10-13-9-15(18-11-13)16(21)20-8-2-1-5-14(20)12-19-6-3-4-7-19/h9,11,14,18H,1-8,12H2/t14-/m0/s1.
What are the key properties of 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 126439587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).