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

C17H11F4N5O3 — CID 90396538

IUPAC2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3ccnn3C(F)F)cn1)OC(F)(F)O2
InChIInChI=1S/C17H11F4N5O3/c1-8-4-12-13(29-17(20,21)28-12)5-9(8)10-6-23-14(7-22-10)25-15(27)11-2-3-24-26(11)16(18)19/h2-7,16H,1H3,(H,23,25,27)
InChIKeyUPLYPHHAAUQKKK-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.62
Rot. Bonds4

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

2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide (PubChem CID 90396538) has the molecular formula C17H11F4N5O3 and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide
PubChem CID90396538
Molecular FormulaC17H11F4N5O3
Molecular Weight409.30 g/mol
Exact Mass409.08
IUPAC Name2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide
SMILESCc1cc2c(cc1-c1cnc(NC(=O)c3ccnn3C(F)F)cn1)OC(F)(F)O2
InChIInChI=1S/C17H11F4N5O3/c1-8-4-12-13(29-17(20,21)28-12)5-9(8)10-6-23-14(7-22-10)25-15(27)11-2-3-24-26(11)16(18)19/h2-7,16H,1H3,(H,23,25,27)
InChIKeyUPLYPHHAAUQKKK-UHFFFAOYSA-N
XLogP3.62
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide (CID 90396538) is 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide is Cc1cc2c(cc1-c1cnc(NC(=O)c3ccnn3C(F)F)cn1)OC(F)(F)O2.
What is the InChIKey of 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide?
The InChIKey is UPLYPHHAAUQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N5O3/c1-8-4-12-13(29-17(20,21)28-12)5-9(8)10-6-23-14(7-22-10)25-15(27)11-2-3-24-26(11)16(18)19/h2-7,16H,1H3,(H,23,25,27).
What are the key properties of 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide?
2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide has a molecular weight of 409.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 90396538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).