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

C42H40F2N6O8 — CID 162624821

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCN(C(=O)c4cccc(-c5nc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)ccc5C)c4)CC3)o2)C(=O)C1
InChIInChI=1S/C42H40F2N6O8/c1-3-34(51)49-21-22-50(36(53)25-49)37-14-10-30(56-37)9-13-35(52)47-17-19-48(20-18-47)39(54)28-6-4-5-27(23-28)38-26(2)7-12-33(45-38)46-40(55)41(15-16-41)29-8-11-31-32(24-29)58-42(43,44)57-31/h3-8,10-12,14,23-24H,1,9,13,15-22,25H2,2H3,(H,45,46,55)
InChIKeyXTVQYZDDHZPSLO-UHFFFAOYSA-N
MW794.81 g/mol
LogP4.92
Rot. Bonds10

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 162624821) has the molecular formula C42H40F2N6O8 and a molecular weight of 794.81 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID162624821
Molecular FormulaC42H40F2N6O8
Molecular Weight794.81 g/mol
Exact Mass794.29
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCN(C(=O)c4cccc(-c5nc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)ccc5C)c4)CC3)o2)C(=O)C1
InChIInChI=1S/C42H40F2N6O8/c1-3-34(51)49-21-22-50(36(53)25-49)37-14-10-30(56-37)9-13-35(52)47-17-19-48(20-18-47)39(54)28-6-4-5-27(23-28)38-26(2)7-12-33(45-38)46-40(55)41(15-16-41)29-8-11-31-32(24-29)58-42(43,44)57-31/h3-8,10-12,14,23-24H,1,9,13,15-22,25H2,2H3,(H,45,46,55)
InChIKeyXTVQYZDDHZPSLO-UHFFFAOYSA-N
XLogP4.92
TPSA154.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.81
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 162624821) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCN(C(=O)c4cccc(-c5nc(NC(=O)C6(c7ccc8c(c7)OC(F)(F)O8)CC6)ccc5C)c4)CC3)o2)C(=O)C1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is XTVQYZDDHZPSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N6O8/c1-3-34(51)49-21-22-50(36(53)25-49)37-14-10-30(56-37)9-13-35(52)47-17-19-48(20-18-47)39(54)28-6-4-5-27(23-28)38-26(2)7-12-33(45-38)46-40(55)41(15-16-41)29-8-11-31-32(24-29)58-42(43,44)57-31/h3-8,10-12,14,23-24H,1,9,13,15-22,25H2,2H3,(H,45,46,55).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[4-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 794.81 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]piperazine-1-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162624821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).