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

C44H46F2N6O8 — CID 162624830

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C44H46F2N6O8/c1-3-37(54)51-23-24-52(38(55)27-51)39-18-14-32(58-39)13-17-36(53)47-21-6-4-5-7-22-48-41(56)30-10-8-9-29(25-30)40-28(2)11-16-35(49-40)50-42(57)43(19-20-43)31-12-15-33-34(26-31)60-44(45,46)59-33/h3,8-12,14-16,18,25-26H,1,4-7,13,17,19-24,27H2,2H3,(H,47,53)(H,48,56)(H,49,50,57)
InChIKeyULYUFXDFIAEJBN-UHFFFAOYSA-N
MW824.88 g/mol
LogP6.04
Rot. Bonds17

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide (PubChem CID 162624830) has the molecular formula C44H46F2N6O8 and a molecular weight of 824.88 g/mol. Its IUPAC name is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide.

Molecular Properties

Compound Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide
PubChem CID162624830
Molecular FormulaC44H46F2N6O8
Molecular Weight824.88 g/mol
Exact Mass824.33
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C44H46F2N6O8/c1-3-37(54)51-23-24-52(38(55)27-51)39-18-14-32(58-39)13-17-36(53)47-21-6-4-5-7-22-48-41(56)30-10-8-9-29(25-30)40-28(2)11-16-35(49-40)50-42(57)43(19-20-43)31-12-15-33-34(26-31)60-44(45,46)59-33/h3,8-12,14-16,18,25-26H,1,4-7,13,17,19-24,27H2,2H3,(H,47,53)(H,48,56)(H,49,50,57)
InChIKeyULYUFXDFIAEJBN-UHFFFAOYSA-N
XLogP6.04
TPSA172.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.88
LogP ≤ 56.04
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-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]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-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide?
The IUPAC name of 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide (CID 162624830) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]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-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide?
The canonical SMILES for 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCCCCCNC(=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-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide?
The InChIKey is ULYUFXDFIAEJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N6O8/c1-3-37(54)51-23-24-52(38(55)27-51)39-18-14-32(58-39)13-17-36(53)47-21-6-4-5-7-22-48-41(56)30-10-8-9-29(25-30)40-28(2)11-16-35(49-40)50-42(57)43(19-20-43)31-12-15-33-34(26-31)60-44(45,46)59-33/h3,8-12,14-16,18,25-26H,1,4-7,13,17,19-24,27H2,2H3,(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-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide has a molecular weight of 824.88 g/mol, XLogP of 6.04, 17 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-[6-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]hexyl]benzamide is sourced from PubChem (CID 162624830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).