2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone

C20H12ClF4N3O3 — CID 123815320

IUPAC2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone
SMILESO=C(CNc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1)c1c(F)cccc1F
InChIInChI=1S/C20H12ClF4N3O3/c21-11-5-17-16(30-9-20(24,25)31-17)4-10(11)14-6-27-18(8-26-14)28-7-15(29)19-12(22)2-1-3-13(19)23/h1-6,8H,7,9H2,(H,27,28)
InChIKeyPVCDYPRXXSRDQP-UHFFFAOYSA-N
MW453.78 g/mol
LogP4.73
Rot. Bonds5

About 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone

2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone (PubChem CID 123815320) has the molecular formula C20H12ClF4N3O3 and a molecular weight of 453.78 g/mol. Its IUPAC name is 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone
PubChem CID123815320
Molecular FormulaC20H12ClF4N3O3
Molecular Weight453.78 g/mol
Exact Mass453.05
IUPAC Name2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone
SMILESO=C(CNc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1)c1c(F)cccc1F
InChIInChI=1S/C20H12ClF4N3O3/c21-11-5-17-16(30-9-20(24,25)31-17)4-10(11)14-6-27-18(8-26-14)28-7-15(29)19-12(22)2-1-3-13(19)23/h1-6,8H,7,9H2,(H,27,28)
InChIKeyPVCDYPRXXSRDQP-UHFFFAOYSA-N
XLogP4.73
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.78
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

Zegocractin
CID 122507647
5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 71086612
N-[5-(2-chloro-5-pyridin-2-yloxyphenyl)pyrazin-2-yl]-2,6-difluorobenzamide
CID 45274039
N-(5-(6-chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyrazin-2-yl)-2,6-difluorobenzamide
CID 54577314
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]benzamide
CID 54577315
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 54577316
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methylbenzamide
CID 54577972
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-fluorobenzamide
CID 54577973
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3-difluorobenzamide
CID 54577974
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide
CID 54577975
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoro-2-methylbenzamide
CID 54577977
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
CID 54578184

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone (CID 123815320) is 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone is O=C(CNc1cnc(-c2cc3c(cc2Cl)OC(F)(F)CO3)cn1)c1c(F)cccc1F.
What is the InChIKey of 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is PVCDYPRXXSRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O3/c21-11-5-17-16(30-9-20(24,25)31-17)4-10(11)14-6-27-18(8-26-14)28-7-15(29)19-12(22)2-1-3-13(19)23/h1-6,8H,7,9H2,(H,27,28).
What are the key properties of 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone?
2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 453.78 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-chloro-3,3-difluoro-2H-1,4-benzodioxin-7-yl)pyrazin-2-yl]amino]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 123815320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).