5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide

C27H38BrN3O — CID 58998991

IUPAC5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)cc(-c2ccc(N(C)C)c(Br)c2)n1CC1CCCCC1
InChIInChI=1S/C27H38BrN3O/c1-19-23(27(32)29-22-12-8-5-9-13-22)17-26(31(19)18-20-10-6-4-7-11-20)21-14-15-25(30(2)3)24(28)16-21/h14-17,20,22H,4-13,18H2,1-3H3,(H,29,32)
InChIKeyIIOHDZRERDPWIF-UHFFFAOYSA-N
MW500.53 g/mol
LogP6.93
Rot. Bonds6

About 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide

5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide (PubChem CID 58998991) has the molecular formula C27H38BrN3O and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
PubChem CID58998991
Molecular FormulaC27H38BrN3O
Molecular Weight500.53 g/mol
Exact Mass499.22
IUPAC Name5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2)cc(-c2ccc(N(C)C)c(Br)c2)n1CC1CCCCC1
InChIInChI=1S/C27H38BrN3O/c1-19-23(27(32)29-22-12-8-5-9-13-22)17-26(31(19)18-20-10-6-4-7-11-20)21-14-15-25(30(2)3)24(28)16-21/h14-17,20,22H,4-13,18H2,1-3H3,(H,29,32)
InChIKeyIIOHDZRERDPWIF-UHFFFAOYSA-N
XLogP6.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide 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

N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
5-(4-chloro-2-fluoro-5-methylphenyl)-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998986
N-cyclobutyl-1-(cyclohexylmethyl)-5-(2-ethyl-5-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 70948738
5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 146357478
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
CID 146357438
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
5-(4-cyanophenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3744019
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 71581820

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide (CID 58998991) is 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NC2CCCCC2)cc(-c2ccc(N(C)C)c(Br)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is IIOHDZRERDPWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN3O/c1-19-23(27(32)29-22-12-8-5-9-13-22)17-26(31(19)18-20-10-6-4-7-11-20)21-14-15-25(30(2)3)24(28)16-21/h14-17,20,22H,4-13,18H2,1-3H3,(H,29,32).
What are the key properties of 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide?
5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 58998991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).