2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine

C37H38FN7O2 — CID 158222004

IUPAC2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
SMILESCc1cc2c(cc1-c1cnc(N)cn1)C(C)(C)CO2.Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)cn1)C(C)(C)CN2
InChIInChI=1S/C22H21FN4O.C15H17N3O/c1-13-8-18-16(22(2,3)12-26-18)9-15(13)19-10-25-20(11-24-19)27-21(28)14-6-4-5-7-17(14)23;1-9-4-13-11(15(2,3)8-19-13)5-10(9)12-6-18-14(16)7-17-12/h4-11,26H,12H2,1-3H3,(H,25,27,28);4-7H,8H2,1-3H3,(H2,16,18)
InChIKeyGDIUMYKAJVWJAD-UHFFFAOYSA-N
MW631.76 g/mol
LogP7.25
Rot. Bonds4

About 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine

2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine (PubChem CID 158222004) has the molecular formula C37H38FN7O2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine.

Molecular Properties

Compound Name2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
PubChem CID158222004
Molecular FormulaC37H38FN7O2
Molecular Weight631.76 g/mol
Exact Mass631.31
IUPAC Name2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
SMILESCc1cc2c(cc1-c1cnc(N)cn1)C(C)(C)CO2.Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)cn1)C(C)(C)CN2
InChIInChI=1S/C22H21FN4O.C15H17N3O/c1-13-8-18-16(22(2,3)12-26-18)9-15(13)19-10-25-20(11-24-19)27-21(28)14-6-4-5-7-17(14)23;1-9-4-13-11(15(2,3)8-19-13)5-10(9)12-6-18-14(16)7-17-12/h4-11,26H,12H2,1-3H3,(H,25,27,28);4-7H,8H2,1-3H3,(H2,16,18)
InChIKeyGDIUMYKAJVWJAD-UHFFFAOYSA-N
XLogP7.25
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
The IUPAC name of 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine (CID 158222004) is 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine.
What is the SMILES notation for 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
The canonical SMILES for 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine is Cc1cc2c(cc1-c1cnc(N)cn1)C(C)(C)CO2.Cc1cc2c(cc1-c1cnc(NC(=O)c3ccccc3F)cn1)C(C)(C)CN2.
What is the InChIKey of 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
The InChIKey is GDIUMYKAJVWJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O.C15H17N3O/c1-13-8-18-16(22(2,3)12-26-18)9-15(13)19-10-25-20(11-24-19)27-21(28)14-6-4-5-7-17(14)23;1-9-4-13-11(15(2,3)8-19-13)5-10(9)12-6-18-14(16)7-17-12/h4-11,26H,12H2,1-3H3,(H,25,27,28);4-7H,8H2,1-3H3,(H2,16,18).
What are the key properties of 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine?
2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine has a molecular weight of 631.76 g/mol, XLogP of 7.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine is sourced from PubChem (CID 158222004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).