N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide

C23H29FN4O — CID 18268825

IUPACN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)Cc2cccc(F)c2)n(C2CCCCC2)c1C
InChIInChI=1S/C23H29FN4O/c1-16-17(2)28(20-10-5-4-6-11-20)23(21(16)13-25)26-22(29)15-27(3)14-18-8-7-9-19(24)12-18/h7-9,12,20H,4-6,10-11,14-15H2,1-3H3,(H,26,29)
InChIKeyDHOADXBRMHYWEK-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.69
Rot. Bonds6

About N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (PubChem CID 18268825) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
PubChem CID18268825
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC NameN-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)Cc2cccc(F)c2)n(C2CCCCC2)c1C
InChIInChI=1S/C23H29FN4O/c1-16-17(2)28(20-10-5-4-6-11-20)23(21(16)13-25)26-22(29)15-27(3)14-18-8-7-9-19(24)12-18/h7-9,12,20H,4-6,10-11,14-15H2,1-3H3,(H,26,29)
InChIKeyDHOADXBRMHYWEK-UHFFFAOYSA-N
XLogP4.69
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 24507148
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 16593688
methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 78836293
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
CID 96529354
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 16571470
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 9275141
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(2,3-dihydroindol-1-yl)acetamide
CID 9432348
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 24506657
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide (CID 18268825) is N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)Cc2cccc(F)c2)n(C2CCCCC2)c1C.
What is the InChIKey of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
The InChIKey is DHOADXBRMHYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-16-17(2)28(20-10-5-4-6-11-20)23(21(16)13-25)26-22(29)15-27(3)14-18-8-7-9-19(24)12-18/h7-9,12,20H,4-6,10-11,14-15H2,1-3H3,(H,26,29).
What are the key properties of N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide?
N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide has a molecular weight of 396.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 18268825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).