1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile

C19H22N6O3 — CID 138664489

IUPAC1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(Cn2nc3n(c2=O)[C@H](C(=O)N2CCCC2C#N)CCC3)cn1
InChIInChI=1S/C19H22N6O3/c1-28-17-8-7-13(11-21-17)12-24-19(27)25-15(5-2-6-16(25)22-24)18(26)23-9-3-4-14(23)10-20/h7-8,11,14-15H,2-6,9,12H2,1H3/t14?,15-/m0/s1
InChIKeyQJTXVAUCCMABSS-LOACHALJSA-N
MW382.42 g/mol
LogP0.89
Rot. Bonds4

About 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile

1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 138664489) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID138664489
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(Cn2nc3n(c2=O)[C@H](C(=O)N2CCCC2C#N)CCC3)cn1
InChIInChI=1S/C19H22N6O3/c1-28-17-8-7-13(11-21-17)12-24-19(27)25-15(5-2-6-16(25)22-24)18(26)23-9-3-4-14(23)10-20/h7-8,11,14-15H,2-6,9,12H2,1H3/t14?,15-/m0/s1
InChIKeyQJTXVAUCCMABSS-LOACHALJSA-N
XLogP0.89
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-difluorophenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid;hydrochloride
CID 138629658
1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrolidine-2-carbonitrile
CID 146541445
1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-2,3-dione
CID 62992277
2-(6-methoxy-3-pyridinyl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 176781033
N-[(6-methoxy-3-pyridinyl)methyl]-2-pyridin-4-ylazepane-1-carboxamide
CID 87003003
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
3-bromo-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
CID 63789999
[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134707551
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153
(2S)-1-[2-[(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 141162437
1-[(2S,4R)-1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)-4-methoxypyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90121897
2-methoxy-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 95789080

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile (CID 138664489) is 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile is COc1ccc(Cn2nc3n(c2=O)[C@H](C(=O)N2CCCC2C#N)CCC3)cn1.
What is the InChIKey of 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is QJTXVAUCCMABSS-LOACHALJSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-28-17-8-7-13(11-21-17)12-24-19(27)25-15(5-2-6-16(25)22-24)18(26)23-9-3-4-14(23)10-20/h7-8,11,14-15H,2-6,9,12H2,1H3/t14?,15-/m0/s1.
What are the key properties of 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile?
1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 382.42 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-[(6-methoxy-3-pyridinyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 138664489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).