N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide

C22H19F2N3O2 — CID 87279604

IUPACN-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide
SMILESCc1cc2c(cc1-c1cnc(N(C=O)c3c(F)cccc3F)cn1)C(C)(C)CO2
InChIInChI=1S/C22H19F2N3O2/c1-13-7-19-15(22(2,3)11-29-19)8-14(13)18-9-26-20(10-25-18)27(12-28)21-16(23)5-4-6-17(21)24/h4-10,12H,11H2,1-3H3
InChIKeyNENOUSPBRMKJKG-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.69
Rot. Bonds4

About N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide

N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide (PubChem CID 87279604) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide
PubChem CID87279604
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC NameN-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide
SMILESCc1cc2c(cc1-c1cnc(N(C=O)c3c(F)cccc3F)cn1)C(C)(C)CO2
InChIInChI=1S/C22H19F2N3O2/c1-13-7-19-15(22(2,3)11-29-19)8-14(13)18-9-26-20(10-25-18)27(12-28)21-16(23)5-4-6-17(21)24/h4-10,12H,11H2,1-3H3
InChIKeyNENOUSPBRMKJKG-UHFFFAOYSA-N
XLogP4.69
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide?
The IUPAC name of N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide (CID 87279604) is N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide?
The canonical SMILES for N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide is Cc1cc2c(cc1-c1cnc(N(C=O)c3c(F)cccc3F)cn1)C(C)(C)CO2.
What is the InChIKey of N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide?
The InChIKey is NENOUSPBRMKJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-13-7-19-15(22(2,3)11-29-19)8-14(13)18-9-26-20(10-25-18)27(12-28)21-16(23)5-4-6-17(21)24/h4-10,12H,11H2,1-3H3.
What are the key properties of N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide?
N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide has a molecular weight of 395.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-N-[5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-yl]formamide is sourced from PubChem (CID 87279604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).