N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide

C18H13ClF2N4O3 — CID 90394560

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide
SMILESCC1=NC(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)=C(C)C1
InChIInChI=1S/C18H13ClF2N4O3/c1-8-3-9(2)24-16(8)17(26)25-15-7-22-12(6-23-15)10-4-13-14(5-11(10)19)28-18(20,21)27-13/h4-7H,3H2,1-2H3,(H,23,25,26)
InChIKeyUXIJRVGBEQXFPU-UHFFFAOYSA-N
MW406.78 g/mol
LogP4.20
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide (PubChem CID 90394560) has the molecular formula C18H13ClF2N4O3 and a molecular weight of 406.78 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide
PubChem CID90394560
Molecular FormulaC18H13ClF2N4O3
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide
SMILESCC1=NC(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)=C(C)C1
InChIInChI=1S/C18H13ClF2N4O3/c1-8-3-9(2)24-16(8)17(26)25-15-7-22-12(6-23-15)10-4-13-14(5-11(10)19)28-18(20,21)27-13/h4-7H,3H2,1-2H3,(H,23,25,26)
InChIKeyUXIJRVGBEQXFPU-UHFFFAOYSA-N
XLogP4.20
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide (CID 90394560) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide is CC1=NC(C(=O)Nc2cnc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)=C(C)C1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide?
The InChIKey is UXIJRVGBEQXFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N4O3/c1-8-3-9(2)24-16(8)17(26)25-15-7-22-12(6-23-15)10-4-13-14(5-11(10)19)28-18(20,21)27-13/h4-7H,3H2,1-2H3,(H,23,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide has a molecular weight of 406.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,4-dimethyl-3H-pyrrole-5-carboxamide is sourced from PubChem (CID 90394560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).