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

C22H17F2N3O4 — CID 25118366

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)[nH]c1
InChIInChI=1S/C22H17F2N3O4/c1-12-2-6-17(26-19(12)13-3-7-18(28)25-11-13)27-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15/h2-7,10-11H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyKJUMZMXIPUNBFW-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.74
Rot. Bonds4

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 25118366) has the molecular formula C22H17F2N3O4 and a molecular weight of 425.39 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID25118366
Molecular FormulaC22H17F2N3O4
Molecular Weight425.39 g/mol
Exact Mass425.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)[nH]c1
InChIInChI=1S/C22H17F2N3O4/c1-12-2-6-17(26-19(12)13-3-7-18(28)25-11-13)27-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15/h2-7,10-11H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyKJUMZMXIPUNBFW-UHFFFAOYSA-N
XLogP3.74
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 25118366) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1ccc(=O)[nH]c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is KJUMZMXIPUNBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4/c1-12-2-6-17(26-19(12)13-3-7-18(28)25-11-13)27-20(29)21(8-9-21)14-4-5-15-16(10-14)31-22(23,24)30-15/h2-7,10-11H,8-9H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 25118366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).