2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide

C21H23ClN4O2 — CID 160790461

IUPAC2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCc1cc(OCC(=O)NC23CC(Nc4cncc(C5CC5)n4)(C2)C3)ccc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13-6-15(4-5-16(13)22)28-9-19(27)26-21-10-20(11-21,12-21)25-18-8-23-7-17(24-18)14-2-3-14/h4-8,14H,2-3,9-12H2,1H3,(H,24,25)(H,26,27)
InChIKeySUSOTKCCOXKZOH-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.60
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 160790461) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID160790461
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCc1cc(OCC(=O)NC23CC(Nc4cncc(C5CC5)n4)(C2)C3)ccc1Cl
InChIInChI=1S/C21H23ClN4O2/c1-13-6-15(4-5-16(13)22)28-9-19(27)26-21-10-20(11-21,12-21)25-18-8-23-7-17(24-18)14-2-3-14/h4-8,14H,2-3,9-12H2,1H3,(H,24,25)(H,26,27)
InChIKeySUSOTKCCOXKZOH-UHFFFAOYSA-N
XLogP3.60
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[3-[(6-morpholin-4-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 165016879
N-[3-(1,3-benzoxazol-2-ylamino)-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 165071544
N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-phenylpyridine-2-carboxamide
CID 157221769
2-(3,4-dichlorophenoxy)-N-[3-[[5-(1,1-difluoroethyl)pyrazin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 165089960
N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]pyrido[2,3-b]pyrazine-2-carboxamide
CID 160801845
N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide
CID 158400664
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-pyridin-4-ylethyl)bicyclo[1.1.1]pentane-1-carboxamide
CID 159517030
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(3R)-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 163542605
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65450765
(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163863070
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(6-methylpyrazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159629571

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 160790461) is 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide is Cc1cc(OCC(=O)NC23CC(Nc4cncc(C5CC5)n4)(C2)C3)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is SUSOTKCCOXKZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13-6-15(4-5-16(13)22)28-9-19(27)26-21-10-20(11-21,12-21)25-18-8-23-7-17(24-18)14-2-3-14/h4-8,14H,2-3,9-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 398.89 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[3-[(6-cyclopropylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 160790461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).