(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide

C13H16N4O — CID 128980867

IUPAC(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide
SMILESCc1ccnc(N2C[C@@H](C)[C@H](C(N)=O)C2)c1C#N
InChIInChI=1S/C13H16N4O/c1-8-3-4-16-13(10(8)5-14)17-6-9(2)11(7-17)12(15)18/h3-4,9,11H,6-7H2,1-2H3,(H2,15,18)/t9-,11-/m1/s1
InChIKeyJLCAEPHVCQLMGA-MWLCHTKSSA-N
MW244.30 g/mol
LogP0.82
Rot. Bonds2

About (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 128980867) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID128980867
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide
SMILESCc1ccnc(N2C[C@@H](C)[C@H](C(N)=O)C2)c1C#N
InChIInChI=1S/C13H16N4O/c1-8-3-4-16-13(10(8)5-14)17-6-9(2)11(7-17)12(15)18/h3-4,9,11H,6-7H2,1-2H3,(H2,15,18)/t9-,11-/m1/s1
InChIKeyJLCAEPHVCQLMGA-MWLCHTKSSA-N
XLogP0.82
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide (CID 128980867) is (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide is Cc1ccnc(N2C[C@@H](C)[C@H](C(N)=O)C2)c1C#N.
What is the InChIKey of (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is JLCAEPHVCQLMGA-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8-3-4-16-13(10(8)5-14)17-6-9(2)11(7-17)12(15)18/h3-4,9,11H,6-7H2,1-2H3,(H2,15,18)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-cyano-4-methyl-2-pyridinyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128980867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).