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

C42H42F2N6O9 — CID 162624825

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C42H42F2N6O9/c1-3-35(52)49-19-20-50(36(53)25-49)37-14-10-30(57-37)9-13-34(51)45-17-21-56-22-18-46-39(54)28-6-4-5-27(23-28)38-26(2)7-12-33(47-38)48-40(55)41(15-16-41)29-8-11-31-32(24-29)59-42(43,44)58-31/h3-8,10-12,14,23-24H,1,9,13,15-22,25H2,2H3,(H,45,51)(H,46,54)(H,47,48,55)
InChIKeyPZTLRBFBKHHWMB-UHFFFAOYSA-N
MW812.83 g/mol
LogP4.50
Rot. Bonds16

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

3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide (PubChem CID 162624825) has the molecular formula C42H42F2N6O9 and a molecular weight of 812.83 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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide
PubChem CID162624825
Molecular FormulaC42H42F2N6O9
Molecular Weight812.83 g/mol
Exact Mass812.30
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C42H42F2N6O9/c1-3-35(52)49-19-20-50(36(53)25-49)37-14-10-30(57-37)9-13-34(51)45-17-21-56-22-18-46-39(54)28-6-4-5-27(23-28)38-26(2)7-12-33(47-38)48-40(55)41(15-16-41)29-8-11-31-32(24-29)59-42(43,44)58-31/h3-8,10-12,14,23-24H,1,9,13,15-22,25H2,2H3,(H,45,51)(H,46,54)(H,47,48,55)
InChIKeyPZTLRBFBKHHWMB-UHFFFAOYSA-N
XLogP4.50
TPSA181.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500812.83
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide (CID 162624825) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCNC(=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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide?
The InChIKey is PZTLRBFBKHHWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N6O9/c1-3-35(52)49-19-20-50(36(53)25-49)37-14-10-30(57-37)9-13-34(51)45-17-21-56-22-18-46-39(54)28-6-4-5-27(23-28)38-26(2)7-12-33(47-38)48-40(55)41(15-16-41)29-8-11-31-32(24-29)59-42(43,44)58-31/h3-8,10-12,14,23-24H,1,9,13,15-22,25H2,2H3,(H,45,51)(H,46,54)(H,47,48,55).
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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide?
3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide has a molecular weight of 812.83 g/mol, XLogP of 4.50, 16 rotatable bonds, 3 hydrogen bond donors, and 10 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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethyl]benzamide is sourced from PubChem (CID 162624825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).