1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide

C25H18F2N2O5 — CID 59166113

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C25H18F2N2O5/c1-13-2-7-20(28-21(13)14-3-4-15-12-32-22(30)17(15)10-14)29-23(31)24(8-9-24)16-5-6-18-19(11-16)34-25(26,27)33-18/h2-7,10-11H,8-9,12H2,1H3,(H,28,29,31)
InChIKeyLREXWMDZDJSODI-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.72
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59166113) has the molecular formula C25H18F2N2O5 and a molecular weight of 464.42 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59166113
Molecular FormulaC25H18F2N2O5
Molecular Weight464.42 g/mol
Exact Mass464.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C25H18F2N2O5/c1-13-2-7-20(28-21(13)14-3-4-15-12-32-22(30)17(15)10-14)29-23(31)24(8-9-24)16-5-6-18-19(11-16)34-25(26,27)33-18/h2-7,10-11H,8-9,12H2,1H3,(H,28,29,31)
InChIKeyLREXWMDZDJSODI-UHFFFAOYSA-N
XLogP4.72
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59166113) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is LREXWMDZDJSODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O5/c1-13-2-7-20(28-21(13)14-3-4-15-12-32-22(30)17(15)10-14)29-23(31)24(8-9-24)16-5-6-18-19(11-16)34-25(26,27)33-18/h2-7,10-11H,8-9,12H2,1H3,(H,28,29,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(3-oxo-1H-2-benzofuran-5-yl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59166113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).