(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide

C16H21N7O — CID 97093323

IUPAC(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
SMILESCC(C)[C@H](C#N)NC(=O)[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C
InChIInChI=1S/C16H21N7O/c1-10(2)13(6-17)20-16(24)12-8-23(7-11(12)3)14-15-21-19-9-22(15)5-4-18-14/h4-5,9-13H,7-8H2,1-3H3,(H,20,24)/t11-,12-,13-/m0/s1
InChIKeySNKLSNXMASHVOY-AVGNSLFASA-N
MW327.39 g/mol
LogP0.86
Rot. Bonds4

About (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide

(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (PubChem CID 97093323) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
PubChem CID97093323
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
SMILESCC(C)[C@H](C#N)NC(=O)[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C
InChIInChI=1S/C16H21N7O/c1-10(2)13(6-17)20-16(24)12-8-23(7-11(12)3)14-15-21-19-9-22(15)5-4-18-14/h4-5,9-13H,7-8H2,1-3H3,(H,20,24)/t11-,12-,13-/m0/s1
InChIKeySNKLSNXMASHVOY-AVGNSLFASA-N
XLogP0.86
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide (CID 97093323) is (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide is CC(C)[C@H](C#N)NC(=O)[C@H]1CN(c2nccn3cnnc23)C[C@@H]1C.
What is the InChIKey of (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
The InChIKey is SNKLSNXMASHVOY-AVGNSLFASA-N. The full InChI is InChI=1S/C16H21N7O/c1-10(2)13(6-17)20-16(24)12-8-23(7-11(12)3)14-15-21-19-9-22(15)5-4-18-14/h4-5,9-13H,7-8H2,1-3H3,(H,20,24)/t11-,12-,13-/m0/s1.
What are the key properties of (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide?
(3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(1R)-1-cyano-2-methylpropyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 97093323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).