N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

C21H27N7O2 — CID 155969105

IUPACN-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
SMILESN#CC1CCC(CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1
InChIInChI=1S/C21H27N7O2/c22-11-16-6-5-15(9-16)10-20(29)28-8-2-4-17(28)3-1-7-23-21(30)18-13-27-14-25-26-19(27)12-24-18/h12-17H,1-10H2,(H,23,30)/t15?,16?,17-/m0/s1
InChIKeyQPCVMBRRLIGVCM-JCYILVPMSA-N
MW409.49 g/mol
LogP1.96
Rot. Bonds7

About N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide

N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide (PubChem CID 155969105) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
PubChem CID155969105
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
SMILESN#CC1CCC(CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1
InChIInChI=1S/C21H27N7O2/c22-11-16-6-5-15(9-16)10-20(29)28-8-2-4-17(28)3-1-7-23-21(30)18-13-27-14-25-26-19(27)12-24-18/h12-17H,1-10H2,(H,23,30)/t15?,16?,17-/m0/s1
InChIKeyQPCVMBRRLIGVCM-JCYILVPMSA-N
XLogP1.96
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide
CID 164653443
2-(azetidin-3-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 64609791
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-2-cyclohexylethanone
CID 55241586
5-(3-cyclohexylpropylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685018
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 62466811
N-(3-cyclopropylpropyl)-5-(ethylamino)pyrazine-2-carboxamide
CID 107377006
2-[4-(aminomethyl)triazol-1-yl]-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 115459780
5-(aminomethyl)-N-(3-cyclopentylpropyl)pyridine-2-carboxamide
CID 106016244
5-amino-N-(3-cyclopentylpropyl)pyridine-2-carboxamide
CID 106006309
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-[4-(methylamino)-2-pyridinyl]methanone
CID 62479974
[5-(ethylamino)-2-pyridinyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 104641130
6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 166485817

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The IUPAC name of N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide (CID 155969105) is N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide.
What is the SMILES notation for N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The canonical SMILES for N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide is N#CC1CCC(CC(=O)N2CCC[C@@H]2CCCNC(=O)c2cn3cnnc3cn2)C1.
What is the InChIKey of N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
The InChIKey is QPCVMBRRLIGVCM-JCYILVPMSA-N. The full InChI is InChI=1S/C21H27N7O2/c22-11-16-6-5-15(9-16)10-20(29)28-8-2-4-17(28)3-1-7-23-21(30)18-13-27-14-25-26-19(27)12-24-18/h12-17H,1-10H2,(H,23,30)/t15?,16?,17-/m0/s1.
What are the key properties of N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide?
N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-1-[2-(3-cyanocyclopentyl)acetyl]pyrrolidin-2-yl]propyl]-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxamide is sourced from PubChem (CID 155969105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).