2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C16H21N7O3 — CID 118781690

IUPAC2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)C(=O)c1cncc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1
InChIInChI=1S/C16H21N7O3/c1-21(2)16(26)12-5-17-6-14(18-12)23-7-10(4-15(24)25)11(8-23)13-9-22(3)20-19-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,24,25)/t10-,11+/m0/s1
InChIKeyQAVHLVJEJHFXLL-WDEREUQCSA-N
MW359.39 g/mol
LogP0.00
Rot. Bonds5

About 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118781690) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118781690
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)C(=O)c1cncc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1
InChIInChI=1S/C16H21N7O3/c1-21(2)16(26)12-5-17-6-14(18-12)23-7-10(4-15(24)25)11(8-23)13-9-22(3)20-19-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,24,25)/t10-,11+/m0/s1
InChIKeyQAVHLVJEJHFXLL-WDEREUQCSA-N
XLogP0.00
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118781690) is 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is CN(C)C(=O)c1cncc(N2C[C@H](CC(=O)O)[C@H](c3cn(C)nn3)C2)n1.
What is the InChIKey of 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is QAVHLVJEJHFXLL-WDEREUQCSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-21(2)16(26)12-5-17-6-14(18-12)23-7-10(4-15(24)25)11(8-23)13-9-22(3)20-19-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,24,25)/t10-,11+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 359.39 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118781690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).