2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide

C22H31N5O2 — CID 96522491

IUPAC2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CN2CC[C@H](Cc3cnn(C)c3)C2)c(C)c1
InChIInChI=1S/C22H31N5O2/c1-15-7-16(2)22(17(3)8-15)25-20(28)11-23-21(29)14-27-6-5-18(13-27)9-19-10-24-26(4)12-19/h7-8,10,12,18H,5-6,9,11,13-14H2,1-4H3,(H,23,29)(H,25,28)/t18-/m1/s1
InChIKeyYDAVQYGUDLXWBP-GOSISDBHSA-N
MW397.52 g/mol
LogP1.96
Rot. Bonds7

About 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide

2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 96522491) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID96522491
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CN2CC[C@H](Cc3cnn(C)c3)C2)c(C)c1
InChIInChI=1S/C22H31N5O2/c1-15-7-16(2)22(17(3)8-15)25-20(28)11-23-21(29)14-27-6-5-18(13-27)9-19-10-24-26(4)12-19/h7-8,10,12,18H,5-6,9,11,13-14H2,1-4H3,(H,23,29)(H,25,28)/t18-/m1/s1
InChIKeyYDAVQYGUDLXWBP-GOSISDBHSA-N
XLogP1.96
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124865666
N-(3,5-dimethoxyphenyl)-2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetamide
CID 136511862
2-[[2-[3-(methylamino)piperidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 119918211
2-[(2-morpholin-4-ylacetyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 27135445
2-[[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16577096
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 119922259
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904700
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 102977555
(3S)-N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97003801
N-(4-methoxy-3-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71865837
2-[(3S)-3-methylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2681954
3-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 109014565

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide (CID 96522491) is 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CNC(=O)CN2CC[C@H](Cc3cnn(C)c3)C2)c(C)c1.
What is the InChIKey of 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is YDAVQYGUDLXWBP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-15-7-16(2)22(17(3)8-15)25-20(28)11-23-21(29)14-27-6-5-18(13-27)9-19-10-24-26(4)12-19/h7-8,10,12,18H,5-6,9,11,13-14H2,1-4H3,(H,23,29)(H,25,28)/t18-/m1/s1.
What are the key properties of 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 96522491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).