2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C22H32N8O2 — CID 97024325

IUPAC2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESC[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H32N8O2/c1-17-13-30(20-21-25-24-16-29(21)10-5-23-20)14-18(17)22(32)28-9-4-6-26(11-12-28)15-19(31)27-7-2-3-8-27/h5,10,16-18H,2-4,6-9,11-15H2,1H3/t17-,18+/m1/s1
InChIKeyWKCSJCWATKADLL-MSOLQXFVSA-N
MW440.55 g/mol
LogP0.35
Rot. Bonds4

About 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 97024325) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID97024325
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC Name2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESC[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C22H32N8O2/c1-17-13-30(20-21-25-24-16-29(21)10-5-23-20)14-18(17)22(32)28-9-4-6-26(11-12-28)15-19(31)27-7-2-3-8-27/h5,10,16-18H,2-4,6-9,11-15H2,1H3/t17-,18+/m1/s1
InChIKeyWKCSJCWATKADLL-MSOLQXFVSA-N
XLogP0.35
TPSA90.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone 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

(3S,4S)-N-[2-(diethylsulfamoyl)ethyl]-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carboxamide
CID 124742116
2-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56806210
8-(4-chloro-3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 114682577
[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165435128
8-[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 97218844
8-(4-bromopiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 80673667
8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 97218843
2-[4-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 133488828
(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086277
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 32712917
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 97024325) is 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is C[C@@H]1CN(c2nccn3cnnc23)C[C@@H]1C(=O)N1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is WKCSJCWATKADLL-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-17-13-30(20-21-25-24-16-29(21)10-5-23-20)14-18(17)22(32)28-9-4-6-26(11-12-28)15-19(31)27-7-2-3-8-27/h5,10,16-18H,2-4,6-9,11-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 440.55 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4S)-4-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97024325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).