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

C16H8ClF4N5O3 — CID 71526591

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F
InChIInChI=1S/C16H8ClF4N5O3/c17-8-4-12-11(28-16(20,21)29-12)3-7(8)9-5-23-13(6-22-9)25-14(27)10-1-2-24-26(10)15(18)19/h1-6,15H,(H,23,25,27)
InChIKeyUCKOLEGOXCZKRZ-UHFFFAOYSA-N
MW429.72 g/mol
LogP3.96
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 71526591) has the molecular formula C16H8ClF4N5O3 and a molecular weight of 429.72 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID71526591
Molecular FormulaC16H8ClF4N5O3
Molecular Weight429.72 g/mol
Exact Mass429.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F
InChIInChI=1S/C16H8ClF4N5O3/c17-8-4-12-11(28-16(20,21)29-12)3-7(8)9-5-23-13(6-22-9)25-14(27)10-1-2-24-26(10)15(18)19/h1-6,15H,(H,23,25,27)
InChIKeyUCKOLEGOXCZKRZ-UHFFFAOYSA-N
XLogP3.96
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.72
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide (CID 71526591) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccnn1C(F)F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is UCKOLEGOXCZKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF4N5O3/c17-8-4-12-11(28-16(20,21)29-12)3-7(8)9-5-23-13(6-22-9)25-14(27)10-1-2-24-26(10)15(18)19/h1-6,15H,(H,23,25,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 429.72 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71526591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).