tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate

C22H25BrFN3O2 — CID 91314440

IUPACtert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(-c2cc(F)c(C#N)cc2Br)c[nH]1)C1CCCCC1
InChIInChI=1S/C22H25BrFN3O2/c1-22(2,3)29-21(28)27(16-7-5-4-6-8-16)20-10-15(13-26-20)17-11-19(24)14(12-25)9-18(17)23/h9-11,13,16,26H,4-8H2,1-3H3
InChIKeyFQSSVAPCAQMSSG-UHFFFAOYSA-N
MW462.36 g/mol
LogP6.53
Rot. Bonds3

About tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate

tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate (PubChem CID 91314440) has the molecular formula C22H25BrFN3O2 and a molecular weight of 462.36 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate
PubChem CID91314440
Molecular FormulaC22H25BrFN3O2
Molecular Weight462.36 g/mol
Exact Mass461.11
IUPAC Nametert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(-c2cc(F)c(C#N)cc2Br)c[nH]1)C1CCCCC1
InChIInChI=1S/C22H25BrFN3O2/c1-22(2,3)29-21(28)27(16-7-5-4-6-8-16)20-10-15(13-26-20)17-11-19(24)14(12-25)9-18(17)23/h9-11,13,16,26H,4-8H2,1-3H3
InChIKeyFQSSVAPCAQMSSG-UHFFFAOYSA-N
XLogP6.53
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate?
The IUPAC name of tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate (CID 91314440) is tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate is CC(C)(C)OC(=O)N(c1cc(-c2cc(F)c(C#N)cc2Br)c[nH]1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate?
The InChIKey is FQSSVAPCAQMSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN3O2/c1-22(2,3)29-21(28)27(16-7-5-4-6-8-16)20-10-15(13-26-20)17-11-19(24)14(12-25)9-18(17)23/h9-11,13,16,26H,4-8H2,1-3H3.
What are the key properties of tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate?
tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate has a molecular weight of 462.36 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromo-4-cyano-5-fluorophenyl)-1H-pyrrol-2-yl]-N-cyclohexylcarbamate is sourced from PubChem (CID 91314440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).