tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate

C22H27FN4O3 — CID 123136438

IUPACtert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate
SMILESCC(NC(=O)c1ccc(C#N)n1CCCNC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H27FN4O3/c1-15(17-8-5-6-9-18(17)23)26-20(28)19-11-10-16(14-24)27(19)13-7-12-25-21(29)30-22(2,3)4/h5-6,8-11,15H,7,12-13H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyFSBDJUDHDVIVCZ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.90
Rot. Bonds7

About tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate

tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate (PubChem CID 123136438) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate
PubChem CID123136438
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate
SMILESCC(NC(=O)c1ccc(C#N)n1CCCNC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C22H27FN4O3/c1-15(17-8-5-6-9-18(17)23)26-20(28)19-11-10-16(14-24)27(19)13-7-12-25-21(29)30-22(2,3)4/h5-6,8-11,15H,7,12-13H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyFSBDJUDHDVIVCZ-UHFFFAOYSA-N
XLogP3.90
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716
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tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
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tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 103257452
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
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tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[[2-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]-6-fluorophenyl]methyl]carbamate
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N-[1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methylpyrrole-2-carboxamide
CID 74335094
5-[1-(2-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686419
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
1-[1-(2-fluorophenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 113219964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate (CID 123136438) is tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate is CC(NC(=O)c1ccc(C#N)n1CCCNC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate?
The InChIKey is FSBDJUDHDVIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-15(17-8-5-6-9-18(17)23)26-20(28)19-11-10-16(14-24)27(19)13-7-12-25-21(29)30-22(2,3)4/h5-6,8-11,15H,7,12-13H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate?
tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate has a molecular weight of 414.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-cyano-5-[1-(2-fluorophenyl)ethylcarbamoyl]pyrrol-1-yl]propyl]carbamate is sourced from PubChem (CID 123136438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).