1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

C21H17ClF2N6O — CID 54596896

IUPAC1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIInChI=1S/C21H17ClF2N6O/c22-18-8-16(29-21(31)30-20-12-27-17(9-25)11-28-20)4-2-13(18)5-6-26-10-14-1-3-15(23)7-19(14)24/h1-4,7-8,11-12,26H,5-6,10H2,(H2,28,29,30,31)
InChIKeySMNXRNHFIYNCPZ-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.26
Rot. Bonds7

About 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 54596896) has the molecular formula C21H17ClF2N6O and a molecular weight of 442.86 g/mol. Its IUPAC name is 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID54596896
Molecular FormulaC21H17ClF2N6O
Molecular Weight442.86 g/mol
Exact Mass442.11
IUPAC Name1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESN#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIInChI=1S/C21H17ClF2N6O/c22-18-8-16(29-21(31)30-20-12-27-17(9-25)11-28-20)4-2-13(18)5-6-26-10-14-1-3-15(23)7-19(14)24/h1-4,7-8,11-12,26H,5-6,10H2,(H2,28,29,30,31)
InChIKeySMNXRNHFIYNCPZ-UHFFFAOYSA-N
XLogP4.26
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
CID 161183240
N-(5-chloropyrazin-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 107595721
1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596278
1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596349
1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 129065806
N-[3-chloro-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
CID 148953969
6-[2-(2,4-difluorophenyl)ethylamino]pyridine-3-carbonitrile
CID 133302426
1-[3-[[(5-cyanopyrazin-2-yl)amino]methyl]phenyl]-3-phenylurea
CID 75510020
1-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-(5-cyanopyrazin-2-yl)urea
CID 45270354
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(4-fluorophenyl)acetamide
CID 109006915
tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 67468999
1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 89431978

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 54596896) is 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3F)c(Cl)c2)cn1.
What is the InChIKey of 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is SMNXRNHFIYNCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O/c22-18-8-16(29-21(31)30-20-12-27-17(9-25)11-28-20)4-2-13(18)5-6-26-10-14-1-3-15(23)7-19(14)24/h1-4,7-8,11-12,26H,5-6,10H2,(H2,28,29,30,31).
What are the key properties of 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 442.86 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 54596896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).