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

C17H10Cl2F2N4O3 — CID 90394489

IUPAC3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1ccc(Cl)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H10Cl2F2N4O3/c1-25-3-2-9(18)15(25)16(26)24-14-7-22-11(6-23-14)8-4-12-13(5-10(8)19)28-17(20,21)27-12/h2-7H,1H3,(H,23,24,26)
InChIKeyBLTIIIMOGBRGDQ-UHFFFAOYSA-N
MW427.19 g/mol
LogP4.36
Rot. Bonds3

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

3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 90394489) has the molecular formula C17H10Cl2F2N4O3 and a molecular weight of 427.19 g/mol. Its IUPAC name is 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID90394489
Molecular FormulaC17H10Cl2F2N4O3
Molecular Weight427.19 g/mol
Exact Mass426.01
IUPAC Name3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1ccc(Cl)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C17H10Cl2F2N4O3/c1-25-3-2-9(18)15(25)16(26)24-14-7-22-11(6-23-14)8-4-12-13(5-10(8)19)28-17(20,21)27-12/h2-7H,1H3,(H,23,24,26)
InChIKeyBLTIIIMOGBRGDQ-UHFFFAOYSA-N
XLogP4.36
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.19
LogP ≤ 54.36
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-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide (CID 90394489) is 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide is Cn1ccc(Cl)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is BLTIIIMOGBRGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N4O3/c1-25-3-2-9(18)15(25)16(26)24-14-7-22-11(6-23-14)8-4-12-13(5-10(8)19)28-17(20,21)27-12/h2-7H,1H3,(H,23,24,26).
What are the key properties of 3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide?
3-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 427.19 g/mol, XLogP of 4.36, 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-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 90394489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).