1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea

C16H18FN5O — CID 86778688

IUPAC1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
SMILESN#Cc1c(F)cccc1NCCNC(=O)NCCn1cccc1
InChIInChI=1S/C16H18FN5O/c17-14-4-3-5-15(13(14)12-18)19-6-7-20-16(23)21-8-11-22-9-1-2-10-22/h1-5,9-10,19H,6-8,11H2,(H2,20,21,23)
InChIKeyWJVWSKGGYUUNHW-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.91
Rot. Bonds7

About 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea (PubChem CID 86778688) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
PubChem CID86778688
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
SMILESN#Cc1c(F)cccc1NCCNC(=O)NCCn1cccc1
InChIInChI=1S/C16H18FN5O/c17-14-4-3-5-15(13(14)12-18)19-6-7-20-16(23)21-8-11-22-9-1-2-10-22/h1-5,9-10,19H,6-8,11H2,(H2,20,21,23)
InChIKeyWJVWSKGGYUUNHW-UHFFFAOYSA-N
XLogP1.91
TPSA81.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea?
The IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea (CID 86778688) is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea.
What is the SMILES notation for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea?
The canonical SMILES for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea is N#Cc1c(F)cccc1NCCNC(=O)NCCn1cccc1.
What is the InChIKey of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea?
The InChIKey is WJVWSKGGYUUNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c17-14-4-3-5-15(13(14)12-18)19-6-7-20-16(23)21-8-11-22-9-1-2-10-22/h1-5,9-10,19H,6-8,11H2,(H2,20,21,23).
What are the key properties of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea?
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea has a molecular weight of 315.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea is sourced from PubChem (CID 86778688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).