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

C22H17F2N3O3 — CID 58347438

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ncccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C22H17F2N3O3/c1-13-15(4-3-11-25-13)16-5-2-6-19(26-16)27-20(28)21(9-10-21)14-7-8-17-18(12-14)30-22(23,24)29-17/h2-8,11-12H,9-10H2,1H3,(H,26,27,28)
InChIKeyYMWNZLYEOOXJPP-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.44
Rot. Bonds4

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 58347438) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID58347438
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ncccc1-c1cccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)n1
InChIInChI=1S/C22H17F2N3O3/c1-13-15(4-3-11-25-13)16-5-2-6-19(26-16)27-20(28)21(9-10-21)14-7-8-17-18(12-14)30-22(23,24)29-17/h2-8,11-12H,9-10H2,1H3,(H,26,27,28)
InChIKeyYMWNZLYEOOXJPP-UHFFFAOYSA-N
XLogP4.44
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
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-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide (CID 58347438) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-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-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ncccc1-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-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is YMWNZLYEOOXJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-13-15(4-3-11-25-13)16-5-2-6-19(26-16)27-20(28)21(9-10-21)14-7-8-17-18(12-14)30-22(23,24)29-17/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-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 409.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 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-[6-(2-methyl-3-pyridinyl)-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58347438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).