3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile

C16H16BrN5 — CID 133284176

IUPAC3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H16BrN5/c17-13-2-1-3-14(8-13)22-7-4-12(11-22)10-21-16-15(9-18)19-5-6-20-16/h1-3,5-6,8,12H,4,7,10-11H2,(H,20,21)
InChIKeyXTCNWCJITIOMCD-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.05
Rot. Bonds4

About 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile

3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 133284176) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID133284176
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H16BrN5/c17-13-2-1-3-14(8-13)22-7-4-12(11-22)10-21-16-15(9-18)19-5-6-20-16/h1-3,5-6,8,12H,4,7,10-11H2,(H,20,21)
InChIKeyXTCNWCJITIOMCD-UHFFFAOYSA-N
XLogP3.05
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile
CID 154750162
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3,6-dimethylpyrazin-2-amine
CID 133468678
[1-[6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 133298767
6-bromo-N-[(1-phenylpyrrolidin-3-yl)methyl]quinazolin-4-amine
CID 87021035
3-(cyclooctylmethylamino)pyrazine-2-carbonitrile
CID 133283842
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622
2-[1-(3-bromophenyl)pyrrolidin-3-yl]ethanol
CID 83981690
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109949
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968023
1-[1-(3-bromophenyl)pyrrolidin-3-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 154841822
3-[(3-methylcyclopentyl)methylamino]pyrazine-2-carbonitrile
CID 107413310
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile (CID 133284176) is 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile is N#Cc1nccnc1NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is XTCNWCJITIOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c17-13-2-1-3-14(8-13)22-7-4-12(11-22)10-21-16-15(9-18)19-5-6-20-16/h1-3,5-6,8,12H,4,7,10-11H2,(H,20,21).
What are the key properties of 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile?
3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 358.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 133284176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).