(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

C21H24N6O — CID 95120371

IUPAC(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCC(C)Cc1nc([C@H]2CC(=O)N(Cc3ccccn3)C2)n(-c2ccccn2)n1
InChIInChI=1S/C21H24N6O/c1-15(2)11-18-24-21(27(25-18)19-8-4-6-10-23-19)16-12-20(28)26(13-16)14-17-7-3-5-9-22-17/h3-10,15-16H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyXKCLIFFZVMMHPL-INIZCTEOSA-N
MW376.46 g/mol
LogP2.77
Rot. Bonds6

About (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 95120371) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
PubChem CID95120371
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCC(C)Cc1nc([C@H]2CC(=O)N(Cc3ccccn3)C2)n(-c2ccccn2)n1
InChIInChI=1S/C21H24N6O/c1-15(2)11-18-24-21(27(25-18)19-8-4-6-10-23-19)16-12-20(28)26(13-16)14-17-7-3-5-9-22-17/h3-10,15-16H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyXKCLIFFZVMMHPL-INIZCTEOSA-N
XLogP2.77
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 50954656
4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 136516267
4-(hydroxymethyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 13422569
2,3-dimethyl-5-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 50976916
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
(5R)-5-(3-propyl-1,2,4-oxadiazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-2-one
CID 97147997
3-[[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]quinazolin-4-one
CID 50976957
(3S)-N-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97270697
(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
4-isocyanato-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 82024603
2-[3-(2-methylpropyl)-5-(2-pyrrol-1-ylethyl)-1,2,4-triazol-1-yl]pyridine
CID 50970621
N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183968

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 95120371) is (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is CC(C)Cc1nc([C@H]2CC(=O)N(Cc3ccccn3)C2)n(-c2ccccn2)n1.
What is the InChIKey of (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is XKCLIFFZVMMHPL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N6O/c1-15(2)11-18-24-21(27(25-18)19-8-4-6-10-23-19)16-12-20(28)26(13-16)14-17-7-3-5-9-22-17/h3-10,15-16H,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 376.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 95120371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).