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

C19H15ClF2N4O3 — CID 90394493

IUPAC3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)cn3C)cn1)OC(F)(F)O2
InChIInChI=1S/C19H15ClF2N4O3/c1-9-4-13-14(29-19(21,22)28-13)5-11(9)12-6-24-15(7-23-12)25-18(27)17-16(20)10(2)8-26(17)3/h4-8H,1-3H3,(H,24,25,27)
InChIKeyQSOISMZTUPHXPB-UHFFFAOYSA-N
MW420.80 g/mol
LogP4.33
Rot. Bonds3

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

3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide (PubChem CID 90394493) has the molecular formula C19H15ClF2N4O3 and a molecular weight of 420.80 g/mol. Its IUPAC name is 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide
PubChem CID90394493
Molecular FormulaC19H15ClF2N4O3
Molecular Weight420.80 g/mol
Exact Mass420.08
IUPAC Name3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)cn3C)cn1)OC(F)(F)O2
InChIInChI=1S/C19H15ClF2N4O3/c1-9-4-13-14(29-19(21,22)28-13)5-11(9)12-6-24-15(7-23-12)25-18(27)17-16(20)10(2)8-26(17)3/h4-8H,1-3H3,(H,24,25,27)
InChIKeyQSOISMZTUPHXPB-UHFFFAOYSA-N
XLogP4.33
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide (CID 90394493) is 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3c(Cl)c(C)cn3C)cn1)OC(F)(F)O2.
What is the InChIKey of 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide?
The InChIKey is QSOISMZTUPHXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3/c1-9-4-13-14(29-19(21,22)28-13)5-11(9)12-6-24-15(7-23-12)25-18(27)17-16(20)10(2)8-26(17)3/h4-8H,1-3H3,(H,24,25,27).
What are the key properties of 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide?
3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide has a molecular weight of 420.80 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1,4-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 90394493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).