N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H19F2N5O3 — CID 90396520

IUPACN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c4c(nn3C)CCCC4)cn1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N5O3/c1-11-7-16-17(31-21(22,23)30-16)8-13(11)15-9-25-18(10-24-15)26-20(29)19-12-5-3-4-6-14(12)27-28(19)2/h7-10H,3-6H2,1-2H3,(H,25,26,29)
InChIKeyLXQINSXLBNLYDY-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.64
Rot. Bonds3

About N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 90396520) has the molecular formula C21H19F2N5O3 and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID90396520
Molecular FormulaC21H19F2N5O3
Molecular Weight427.41 g/mol
Exact Mass427.15
IUPAC NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c4c(nn3C)CCCC4)cn1)OC(F)(F)O2
InChIInChI=1S/C21H19F2N5O3/c1-11-7-16-17(31-21(22,23)30-16)8-13(11)15-9-25-18(10-24-15)26-20(29)19-12-5-3-4-6-14(12)27-28(19)2/h7-10H,3-6H2,1-2H3,(H,25,26,29)
InChIKeyLXQINSXLBNLYDY-UHFFFAOYSA-N
XLogP3.64
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 90396520) is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c4c(nn3C)CCCC4)cn1)OC(F)(F)O2.
What is the InChIKey of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is LXQINSXLBNLYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O3/c1-11-7-16-17(31-21(22,23)30-16)8-13(11)15-9-25-18(10-24-15)26-20(29)19-12-5-3-4-6-14(12)27-28(19)2/h7-10H,3-6H2,1-2H3,(H,25,26,29).
What are the key properties of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 427.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 90396520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).