methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate

C27H24F2N2O5 — CID 59165800

IUPACmethyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1C
InChIInChI=1S/C27H24F2N2O5/c1-14-5-8-18(24(32)34-4)16(3)22(14)23-15(2)6-10-21(30-23)31-25(33)26(11-12-26)17-7-9-19-20(13-17)36-27(28,29)35-19/h5-10,13H,11-12H2,1-4H3,(H,30,31,33)
InChIKeyMTWJVUCQWWZHSO-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.45
Rot. Bonds5

About methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate

methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate (PubChem CID 59165800) has the molecular formula C27H24F2N2O5 and a molecular weight of 494.49 g/mol. Its IUPAC name is methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate
PubChem CID59165800
Molecular FormulaC27H24F2N2O5
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Namemethyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate
SMILESCOC(=O)c1ccc(C)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1C
InChIInChI=1S/C27H24F2N2O5/c1-14-5-8-18(24(32)34-4)16(3)22(14)23-15(2)6-10-21(30-23)31-25(33)26(11-12-26)17-7-9-19-20(13-17)36-27(28,29)35-19/h5-10,13H,11-12H2,1-4H3,(H,30,31,33)
InChIKeyMTWJVUCQWWZHSO-UHFFFAOYSA-N
XLogP5.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate?
The IUPAC name of methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate (CID 59165800) is methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate.
What is the SMILES notation for methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate?
The canonical SMILES for methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate is COC(=O)c1ccc(C)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1C.
What is the InChIKey of methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate?
The InChIKey is MTWJVUCQWWZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O5/c1-14-5-8-18(24(32)34-4)16(3)22(14)23-15(2)6-10-21(30-23)31-25(33)26(11-12-26)17-7-9-19-20(13-17)36-27(28,29)35-19/h5-10,13H,11-12H2,1-4H3,(H,30,31,33).
What are the key properties of methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate?
methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate has a molecular weight of 494.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2,4-dimethylbenzoate is sourced from PubChem (CID 59165800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).