4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide

C31H44N2O — CID 144567384

IUPAC4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCC2)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1CC1CCCCC1
InChIInChI=1S/C31H44N2O/c1-30(2,3)23-17-22(18-24(19-23)31(4)14-15-31)26-20-28(29(34)32-25-12-9-13-25)33(5)27(26)16-21-10-7-6-8-11-21/h17-21,25H,6-16H2,1-5H3,(H,32,34)
InChIKeyDEIFWMKOTOCOGB-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.45
Rot. Bonds6

About 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide

4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 144567384) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
PubChem CID144567384
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Name4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC2CCC2)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1CC1CCCCC1
InChIInChI=1S/C31H44N2O/c1-30(2,3)23-17-22(18-24(19-23)31(4)14-15-31)26-20-28(29(34)32-25-12-9-13-25)33(5)27(26)16-21-10-7-6-8-11-21/h17-21,25H,6-16H2,1-5H3,(H,32,34)
InChIKeyDEIFWMKOTOCOGB-UHFFFAOYSA-N
XLogP7.45
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118186038
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide
CID 118186093
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]-1-methylcyclobutane-1-carboxylic acid
CID 118185903
4-[4-(tert-butylsulfamoyl)-3-propan-2-ylphenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 123890810
4-[4-(tert-butylsulfamoyl)-3-cyanophenyl]-5-(cyclohexylmethyl)-1-methyl-N-(oxan-4-yl)pyrrole-2-carboxamide
CID 118544883
3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544866
4-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1-methylpyrrole-2-carboxamide
CID 118544825
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
CID 118188735
2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid
CID 123901064
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 149175856
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118185662

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide (CID 144567384) is 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NC2CCC2)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1CC1CCCCC1.
What is the InChIKey of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is DEIFWMKOTOCOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-30(2,3)23-17-22(18-24(19-23)31(4)14-15-31)26-20-28(29(34)32-25-12-9-13-25)33(5)27(26)16-21-10-7-6-8-11-21/h17-21,25H,6-16H2,1-5H3,(H,32,34).
What are the key properties of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide?
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 460.71 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 144567384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).