3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide

C18H17BrClN3O — CID 71477519

IUPAC3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)NC2CCCCC2)c1Br
InChIInChI=1S/C18H17BrClN3O/c19-15-14(10-21)16(11-6-8-12(20)9-7-11)23-17(15)18(24)22-13-4-2-1-3-5-13/h6-9,13,23H,1-5H2,(H,22,24)
InChIKeyMHVSEGNRAGUMIV-UHFFFAOYSA-N
MW406.71 g/mol
LogP5.03
Rot. Bonds3

About 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide

3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide (PubChem CID 71477519) has the molecular formula C18H17BrClN3O and a molecular weight of 406.71 g/mol. Its IUPAC name is 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide
PubChem CID71477519
Molecular FormulaC18H17BrClN3O
Molecular Weight406.71 g/mol
Exact Mass405.02
IUPAC Name3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)NC2CCCCC2)c1Br
InChIInChI=1S/C18H17BrClN3O/c19-15-14(10-21)16(11-6-8-12(20)9-7-11)23-17(15)18(24)22-13-4-2-1-3-5-13/h6-9,13,23H,1-5H2,(H,22,24)
InChIKeyMHVSEGNRAGUMIV-UHFFFAOYSA-N
XLogP5.03
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide (CID 71477519) is 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide is N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(=O)NC2CCCCC2)c1Br.
What is the InChIKey of 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide?
The InChIKey is MHVSEGNRAGUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClN3O/c19-15-14(10-21)16(11-6-8-12(20)9-7-11)23-17(15)18(24)22-13-4-2-1-3-5-13/h6-9,13,23H,1-5H2,(H,22,24).
What are the key properties of 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide?
3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide has a molecular weight of 406.71 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chlorophenyl)-4-cyano-N-cyclohexyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).