1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

C23H19F2N3O4 — CID 25118365

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccn1
InChIInChI=1S/C23H19F2N3O4/c1-13-3-6-18(27-20(13)14-7-10-26-19(11-14)30-2)28-21(29)22(8-9-22)15-4-5-16-17(12-15)32-23(24,25)31-16/h3-7,10-12H,8-9H2,1-2H3,(H,27,28,29)
InChIKeyICGIMZRBWMIEJZ-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.45
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 25118365) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID25118365
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccn1
InChIInChI=1S/C23H19F2N3O4/c1-13-3-6-18(27-20(13)14-7-10-26-19(11-14)30-2)28-21(29)22(8-9-22)15-4-5-16-17(12-15)32-23(24,25)31-16/h3-7,10-12H,8-9H2,1-2H3,(H,27,28,29)
InChIKeyICGIMZRBWMIEJZ-UHFFFAOYSA-N
XLogP4.45
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.45
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-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 25118365) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)ccn1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is ICGIMZRBWMIEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-13-3-6-18(27-20(13)14-7-10-26-19(11-14)30-2)28-21(29)22(8-9-22)15-4-5-16-17(12-15)32-23(24,25)31-16/h3-7,10-12H,8-9H2,1-2H3,(H,27,28,29).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 4.45, 5 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-[6-(2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 25118365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).