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

C44H46F2N6O10 — CID 162624826

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C44H46F2N6O10/c1-3-37(54)51-19-20-52(38(55)27-51)39-14-10-32(60-39)9-13-36(53)47-17-21-58-23-24-59-22-18-48-41(56)30-6-4-5-29(25-30)40-28(2)7-12-35(49-40)50-42(57)43(15-16-43)31-8-11-33-34(26-31)62-44(45,46)61-33/h3-8,10-12,14,25-26H,1,9,13,15-24,27H2,2H3,(H,47,53)(H,48,56)(H,49,50,57)
InChIKeyGQJJBGLTMCBZLQ-UHFFFAOYSA-N
MW856.88 g/mol
LogP4.52
Rot. Bonds19

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 162624826) has the molecular formula C44H46F2N6O10 and a molecular weight of 856.88 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide
PubChem CID162624826
Molecular FormulaC44H46F2N6O10
Molecular Weight856.88 g/mol
Exact Mass856.32
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C44H46F2N6O10/c1-3-37(54)51-19-20-52(38(55)27-51)39-14-10-32(60-39)9-13-36(53)47-17-21-58-23-24-59-22-18-48-41(56)30-6-4-5-29(25-30)40-28(2)7-12-35(49-40)50-42(57)43(15-16-43)31-8-11-33-34(26-31)62-44(45,46)61-33/h3-8,10-12,14,25-26H,1,9,13,15-24,27H2,2H3,(H,47,53)(H,48,56)(H,49,50,57)
InChIKeyGQJJBGLTMCBZLQ-UHFFFAOYSA-N
XLogP4.52
TPSA190.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.88
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide (CID 162624826) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)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-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is GQJJBGLTMCBZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N6O10/c1-3-37(54)51-19-20-52(38(55)27-51)39-14-10-32(60-39)9-13-36(53)47-17-21-58-23-24-59-22-18-48-41(56)30-6-4-5-29(25-30)40-28(2)7-12-35(49-40)50-42(57)43(15-16-43)31-8-11-33-34(26-31)62-44(45,46)61-33/h3-8,10-12,14,25-26H,1,9,13,15-24,27H2,2H3,(H,47,53)(H,48,56)(H,49,50,57).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 856.88 g/mol, XLogP of 4.52, 19 rotatable bonds, 3 hydrogen bond donors, and 11 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-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 162624826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).