1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C48H50F2N6O9 — CID 162624820

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 162624820) has the molecular formula C48H50F2N6O9 and a molecular weight of 892.96 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 162624820
• Molecular Formula: C48H50F2N6O9
• Molecular Weight: 892.96 g/mol
• Exact Mass: 892.36
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC(OCC4CCN(C(=O)c5cccc(-c6nc(NC(=O)C7(c8ccc9c(c8)OC(F)(F)O9)CC7)ccc6C)c5)CC4)C3)o2)C(=O)C1
• InChI: InChI=1S/C48H50F2N6O9/c1-3-40(57)55-23-24-56(42(59)28-55)43-14-10-35(63-43)9-13-41(58)54-22-17-36(27-54)62-29-31-15-20-53(21-16-31)45(60)33-6-4-5-32(25-33)44-30(2)7-12-39(51-44)52-46(61)47(18-19-47)34-8-11-37-38(26-34)65-48(49,50)64-37/h3-8,10-12,14,25-26,31,36H,1,9,13,15-24,27-29H2,2H3,(H,51,52,61)
• InChIKey: JZARUCJTVHXJHQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 164.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 162624820) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC(OCC4CCN(C(=O)c5cccc(-c6nc(NC(=O)C7(c8ccc9c(c8)OC(F)(F)O9)CC7)ccc6C)c5)CC4)C3)o2)C(=O)C1.

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is JZARUCJTVHXJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F2N6O9/c1-3-40(57)55-23-24-56(42(59)28-55)43-14-10-35(63-43)9-13-41(58)54-22-17-36(27-54)62-29-31-15-20-53(21-16-31)45(60)33-6-4-5-32(25-33)44-30(2)7-12-39(51-44)52-46(61)47(18-19-47)34-8-11-37-38(26-34)65-48(49,50)64-37/h3-8,10-12,14,25-26,31,36H,1,9,13,15-24,27-29H2,2H3,(H,51,52,61).

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 892.96 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[[1-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]pyrrolidin-3-yl]oxymethyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162624820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).