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

C24H21F2N3O4 — CID 68737823

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc(C)n1
InChIInChI=1S/C24H21F2N3O4/c1-13-4-7-19(28-21(13)15-10-14(2)27-20(11-15)31-3)29-22(30)23(8-9-23)16-5-6-17-18(12-16)33-24(25,26)32-17/h4-7,10-12H,8-9H2,1-3H3,(H,28,29,30)
InChIKeyBHOIXYMPOKBOQA-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.76
Rot. Bonds5

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 68737823) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-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-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID68737823
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCOc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc(C)n1
InChIInChI=1S/C24H21F2N3O4/c1-13-4-7-19(28-21(13)15-10-14(2)27-20(11-15)31-3)29-22(30)23(8-9-23)16-5-6-17-18(12-16)33-24(25,26)32-17/h4-7,10-12H,8-9H2,1-3H3,(H,28,29,30)
InChIKeyBHOIXYMPOKBOQA-UHFFFAOYSA-N
XLogP4.76
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.76
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-6-methyl-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-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 68737823) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-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-6-methyl-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-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is COc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)cc(C)n1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is BHOIXYMPOKBOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c1-13-4-7-19(28-21(13)15-10-14(2)27-20(11-15)31-3)29-22(30)23(8-9-23)16-5-6-17-18(12-16)33-24(25,26)32-17/h4-7,10-12H,8-9H2,1-3H3,(H,28,29,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-(2-methoxy-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 453.45 g/mol, XLogP of 4.76, 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-6-methyl-4-pyridinyl)-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 68737823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).