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

C22H17F2N3O4 — CID 59165841

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ncccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C22H17F2N3O4/c1-29-19-14(4-3-11-25-19)15-5-2-6-18(26-15)27-20(28)21(9-10-21)13-7-8-16-17(12-13)31-22(23,24)30-16/h2-8,11-12H,9-10H2,1H3,(H,26,27,28)
InChIKeyDLWGTYREKGCOFA-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.14
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 59165841) 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-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID59165841
Molecular FormulaC22H17F2N3O4
Molecular Weight425.39 g/mol
Exact Mass425.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1ncccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C22H17F2N3O4/c1-29-19-14(4-3-11-25-19)15-5-2-6-18(26-15)27-20(28)21(9-10-21)13-7-8-16-17(12-13)31-22(23,24)30-16/h2-8,11-12H,9-10H2,1H3,(H,26,27,28)
InChIKeyDLWGTYREKGCOFA-UHFFFAOYSA-N
XLogP4.14
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.14
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-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 59165841) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide is COc1ncccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is DLWGTYREKGCOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O4/c1-29-19-14(4-3-11-25-19)15-5-2-6-18(26-15)27-20(28)21(9-10-21)13-7-8-16-17(12-13)31-22(23,24)30-16/h2-8,11-12H,9-10H2,1H3,(H,26,27,28).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 4.14, 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-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59165841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).