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

C46H50F2N6O11 — CID 162624808

IUPAC3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCOCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C46H50F2N6O11/c1-3-39(56)53-19-20-54(40(57)29-53)41-14-10-34(63-41)9-13-38(55)49-17-21-60-23-25-62-26-24-61-22-18-50-43(58)32-6-4-5-31(27-32)42-30(2)7-12-37(51-42)52-44(59)45(15-16-45)33-8-11-35-36(28-33)65-46(47,48)64-35/h3-8,10-12,14,27-28H,1,9,13,15-26,29H2,2H3,(H,49,55)(H,50,58)(H,51,52,59)
InChIKeyPOOZBORWEMMPHC-UHFFFAOYSA-N
MW900.93 g/mol
LogP4.53
Rot. Bonds22

About 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 162624808) has the molecular formula C46H50F2N6O11 and a molecular weight of 900.93 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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID162624808
Molecular FormulaC46H50F2N6O11
Molecular Weight900.93 g/mol
Exact Mass900.35
IUPAC Name3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCOCCOCCNC(=O)c3cccc(-c4nc(NC(=O)C5(c6ccc7c(c6)OC(F)(F)O7)CC5)ccc4C)c3)o2)C(=O)C1
InChIInChI=1S/C46H50F2N6O11/c1-3-39(56)53-19-20-54(40(57)29-53)41-14-10-34(63-41)9-13-38(55)49-17-21-60-23-25-62-26-24-61-22-18-50-43(58)32-6-4-5-31(27-32)42-30(2)7-12-37(51-42)52-44(59)45(15-16-45)33-8-11-35-36(28-33)65-46(47,48)64-35/h3-8,10-12,14,27-28H,1,9,13,15-26,29H2,2H3,(H,49,55)(H,50,58)(H,51,52,59)
InChIKeyPOOZBORWEMMPHC-UHFFFAOYSA-N
XLogP4.53
TPSA200.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.93
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 162624808) is 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-N-[2-[2-[2-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)NCCOCCOCCOCCNC(=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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is POOZBORWEMMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N6O11/c1-3-39(56)53-19-20-54(40(57)29-53)41-14-10-34(63-41)9-13-38(55)49-17-21-60-23-25-62-26-24-61-22-18-50-43(58)32-6-4-5-31(27-32)42-30(2)7-12-37(51-42)52-44(59)45(15-16-45)33-8-11-35-36(28-33)65-46(47,48)64-35/h3-8,10-12,14,27-28H,1,9,13,15-26,29H2,2H3,(H,49,55)(H,50,58)(H,51,52,59).
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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 900.93 g/mol, XLogP of 4.53, 22 rotatable bonds, 3 hydrogen bond donors, and 12 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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 162624808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).