3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide

C44H44F2N6O8 — CID 162624829

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC(N(C)C(=O)c4cccc(-c5nc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)ccc5C)c4)CC3)o2)C(=O)C1
InChIInChI=1S/C44H44F2N6O8/c1-4-36(53)51-22-23-52(38(55)26-51)39-15-11-32(58-39)10-14-37(54)50-20-16-31(17-21-50)49(3)41(56)29-7-5-6-28(24-29)40-27(2)8-13-35(47-40)48-42(57)43(18-19-43)30-9-12-33-34(25-30)60-44(45,46)59-33/h4-9,11-13,15,24-25,31H,1,10,14,16-23,26H2,2-3H3,(H,47,48,57)
InChIKeyTZJQMKBARIJMDG-UHFFFAOYSA-N
MW822.87 g/mol
LogP5.70
Rot. Bonds11

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide (PubChem CID 162624829) has the molecular formula C44H44F2N6O8 and a molecular weight of 822.87 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide
PubChem CID162624829
Molecular FormulaC44H44F2N6O8
Molecular Weight822.87 g/mol
Exact Mass822.32
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC(N(C)C(=O)c4cccc(-c5nc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)ccc5C)c4)CC3)o2)C(=O)C1
InChIInChI=1S/C44H44F2N6O8/c1-4-36(53)51-22-23-52(38(55)26-51)39-15-11-32(58-39)10-14-37(54)50-20-16-31(17-21-50)49(3)41(56)29-7-5-6-28(24-29)40-27(2)8-13-35(47-40)48-42(57)43(18-19-43)30-9-12-33-34(25-30)60-44(45,46)59-33/h4-9,11-13,15,24-25,31H,1,10,14,16-23,26H2,2-3H3,(H,47,48,57)
InChIKeyTZJQMKBARIJMDG-UHFFFAOYSA-N
XLogP5.70
TPSA154.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.87
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide (CID 162624829) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC(N(C)C(=O)c4cccc(-c5nc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)ccc5C)c4)CC3)o2)C(=O)C1.
What is the InChIKey of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide?
The InChIKey is TZJQMKBARIJMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N6O8/c1-4-36(53)51-22-23-52(38(55)26-51)39-15-11-32(58-39)10-14-37(54)50-20-16-31(17-21-50)49(3)41(56)29-7-5-6-28(24-29)40-27(2)8-13-35(47-40)48-42(57)43(18-19-43)30-9-12-33-34(25-30)60-44(45,46)59-33/h4-9,11-13,15,24-25,31H,1,10,14,16-23,26H2,2-3H3,(H,47,48,57).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide has a molecular weight of 822.87 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-methyl-N-[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 162624829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).