2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide

C31H36N4O2 — CID 134222666

IUPAC2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(C)CC4)cc3)nn2)CC1
InChIInChI=1S/C31H36N4O2/c1-21(36)35(3)26-15-9-22(10-16-26)19-29(37)32-28-20-27(23-7-5-4-6-8-23)30(34-33-28)24-11-13-25(14-12-24)31(2)17-18-31/h4-8,11-14,20,22,26H,9-10,15-19H2,1-3H3,(H,32,33,37)
InChIKeyWBFBOCFBSDMYKT-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.23
Rot. Bonds7

About 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide

2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide (PubChem CID 134222666) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
PubChem CID134222666
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(C)CC4)cc3)nn2)CC1
InChIInChI=1S/C31H36N4O2/c1-21(36)35(3)26-15-9-22(10-16-26)19-29(37)32-28-20-27(23-7-5-4-6-8-23)30(34-33-28)24-11-13-25(14-12-24)31(2)17-18-31/h4-8,11-14,20,22,26H,9-10,15-19H2,1-3H3,(H,32,33,37)
InChIKeyWBFBOCFBSDMYKT-UHFFFAOYSA-N
XLogP6.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 121439058
N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 134222670
propan-2-yl N-[4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 140840524
4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide
CID 121439030
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcyclobutanecarboxamide
CID 121439044
[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid
CID 121438975
[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121439140
N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-thiophen-3-ylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
CID 121449338
[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438743
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenylpyridazin-3-yl]-2-[4-(cyclopropylsulfinylamino)cyclohexyl]acetamide
CID 141491094
tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
CID 140840656
[1-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]-2,2-difluoroethyl]carbamic acid
CID 134208434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
The IUPAC name of 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide (CID 134222666) is 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
The canonical SMILES for 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide is CC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(C)CC4)cc3)nn2)CC1.
What is the InChIKey of 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
The InChIKey is WBFBOCFBSDMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-21(36)35(3)26-15-9-22(10-16-26)19-29(37)32-28-20-27(23-7-5-4-6-8-23)30(34-33-28)24-11-13-25(14-12-24)31(2)17-18-31/h4-8,11-14,20,22,26H,9-10,15-19H2,1-3H3,(H,32,33,37).
What are the key properties of 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide?
2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide has a molecular weight of 496.66 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide is sourced from PubChem (CID 134222666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).