1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea

C20H17F4N3O2 — CID 20596513

IUPAC1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea
SMILESNC(=O)N(c1ccc(CCO)c(C2CC=C(F)C=C2F)n1)c1c(F)cccc1F
InChIInChI=1S/C20H17F4N3O2/c21-12-5-6-13(16(24)10-12)18-11(8-9-28)4-7-17(26-18)27(20(25)29)19-14(22)2-1-3-15(19)23/h1-5,7,10,13,28H,6,8-9H2,(H2,25,29)
InChIKeyPDQNSOPHAXQTHL-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.31
Rot. Bonds5

About 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea

1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea (PubChem CID 20596513) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea
PubChem CID20596513
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea
SMILESNC(=O)N(c1ccc(CCO)c(C2CC=C(F)C=C2F)n1)c1c(F)cccc1F
InChIInChI=1S/C20H17F4N3O2/c21-12-5-6-13(16(24)10-12)18-11(8-9-28)4-7-17(26-18)27(20(25)29)19-14(22)2-1-3-15(19)23/h1-5,7,10,13,28H,6,8-9H2,(H2,25,29)
InChIKeyPDQNSOPHAXQTHL-UHFFFAOYSA-N
XLogP4.31
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea (CID 20596513) is 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea is NC(=O)N(c1ccc(CCO)c(C2CC=C(F)C=C2F)n1)c1c(F)cccc1F.
What is the InChIKey of 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea?
The InChIKey is PDQNSOPHAXQTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c21-12-5-6-13(16(24)10-12)18-11(8-9-28)4-7-17(26-18)27(20(25)29)19-14(22)2-1-3-15(19)23/h1-5,7,10,13,28H,6,8-9H2,(H2,25,29).
What are the key properties of 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea?
1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea has a molecular weight of 407.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,4-difluorocyclohexa-2,4-dien-1-yl)-5-(2-hydroxyethyl)-2-pyridinyl]-1-(2,6-difluorophenyl)urea is sourced from PubChem (CID 20596513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).