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

C43H44F2N6O8 — CID 162624827

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C43H44F2N6O8/c1-3-36(53)50-22-23-51(37(54)26-50)38-17-13-31(57-38)12-16-35(52)46-20-5-4-6-21-47-40(55)29-9-7-8-28(24-29)39-27(2)10-15-34(48-39)49-41(56)42(18-19-42)30-11-14-32-33(25-30)59-43(44,45)58-32/h3,7-11,13-15,17,24-25H,1,4-6,12,16,18-23,26H2,2H3,(H,46,52)(H,47,55)(H,48,49,56)
InChIKeyGBRJFUUBXKOHMN-UHFFFAOYSA-N
MW810.85 g/mol
LogP5.65
Rot. Bonds16

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide (PubChem CID 162624827) has the molecular formula C43H44F2N6O8 and a molecular weight of 810.85 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
PubChem CID162624827
Molecular FormulaC43H44F2N6O8
Molecular Weight810.85 g/mol
Exact Mass810.32
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C43H44F2N6O8/c1-3-36(53)50-22-23-51(37(54)26-50)38-17-13-31(57-38)12-16-35(52)46-20-5-4-6-21-47-40(55)29-9-7-8-28(24-29)39-27(2)10-15-34(48-39)49-41(56)42(18-19-42)30-11-14-32-33(25-30)59-43(44,45)58-32/h3,7-11,13-15,17,24-25H,1,4-6,12,16,18-23,26H2,2H3,(H,46,52)(H,47,55)(H,48,49,56)
InChIKeyGBRJFUUBXKOHMN-UHFFFAOYSA-N
XLogP5.65
TPSA172.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]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-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide (CID 162624827) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]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-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCNC(=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-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
The InChIKey is GBRJFUUBXKOHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F2N6O8/c1-3-36(53)50-22-23-51(37(54)26-50)38-17-13-31(57-38)12-16-35(52)46-20-5-4-6-21-47-40(55)29-9-7-8-28(24-29)39-27(2)10-15-34(48-39)49-41(56)42(18-19-42)30-11-14-32-33(25-30)59-43(44,45)58-32/h3,7-11,13-15,17,24-25H,1,4-6,12,16,18-23,26H2,2H3,(H,46,52)(H,47,55)(H,48,49,56).
What are the key properties of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide has a molecular weight of 810.85 g/mol, XLogP of 5.65, 16 rotatable bonds, 3 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-[5-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]pentyl]benzamide is sourced from PubChem (CID 162624827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).