5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine

C30H20ClF2N3O2 — CID 155271037

IUPAC5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine
SMILESFC1(F)Oc2cc(Cl)c(-c3cnc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2O1
InChIInChI=1S/C30H20ClF2N3O2/c31-24-17-27-26(37-30(32,33)38-27)16-23(24)25-18-35-28(19-34-25)36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,35,36)
InChIKeyISXRSJSYOWJJSZ-UHFFFAOYSA-N
MW527.96 g/mol
LogP7.52
Rot. Bonds6

About 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine

5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine (PubChem CID 155271037) has the molecular formula C30H20ClF2N3O2 and a molecular weight of 527.96 g/mol. Its IUPAC name is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine.

Molecular Properties

Compound Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine
PubChem CID155271037
Molecular FormulaC30H20ClF2N3O2
Molecular Weight527.96 g/mol
Exact Mass527.12
IUPAC Name5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine
SMILESFC1(F)Oc2cc(Cl)c(-c3cnc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2O1
InChIInChI=1S/C30H20ClF2N3O2/c31-24-17-27-26(37-30(32,33)38-27)16-23(24)25-18-35-28(19-34-25)36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,35,36)
InChIKeyISXRSJSYOWJJSZ-UHFFFAOYSA-N
XLogP7.52
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.96
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Zegocractin
CID 122507647
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-chloro-6-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 75203191
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]pyridin-2-amine
CID 71086592
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 71086607
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine
CID 71086621
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 71105448
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine
CID 71105449
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 71105450
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
CID 71105451
N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
CID 71105453
N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
CID 71105455
5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)-N-[(2,4,6-trifluorophenyl)methyl]pyrazin-2-amine
CID 71105457

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine?
The IUPAC name of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine (CID 155271037) is 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine.
What is the SMILES notation for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine?
The canonical SMILES for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine is FC1(F)Oc2cc(Cl)c(-c3cnc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cc2O1.
What is the InChIKey of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine?
The InChIKey is ISXRSJSYOWJJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF2N3O2/c31-24-17-27-26(37-30(32,33)38-27)16-23(24)25-18-35-28(19-34-25)36-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19H,(H,35,36).
What are the key properties of 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine?
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine has a molecular weight of 527.96 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-tritylpyrazin-2-amine is sourced from PubChem (CID 155271037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).