1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C46H46F2N6O8 — CID 162624822

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC4(CCN(C(=O)c5cccc(-c6nc(NC(=O)C7(c8ccc9c(c8)OC(F)(F)O9)CC7)ccc6C)c5)CC4)C3)o2)C(=O)C1
InChIInChI=1S/C46H46F2N6O8/c1-3-37(55)52-23-24-54(39(57)27-52)40-14-10-33(60-40)9-13-38(56)53-22-19-44(28-53)17-20-51(21-18-44)42(58)31-6-4-5-30(25-31)41-29(2)7-12-36(49-41)50-43(59)45(15-16-45)32-8-11-34-35(26-32)62-46(47,48)61-34/h3-8,10-12,14,25-26H,1,9,13,15-24,27-28H2,2H3,(H,49,50,59)
InChIKeyZFZCMQLNFLYXHA-UHFFFAOYSA-N
MW848.90 g/mol
LogP6.09
Rot. Bonds10

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 162624822) has the molecular formula C46H46F2N6O8 and a molecular weight of 848.90 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID162624822
Molecular FormulaC46H46F2N6O8
Molecular Weight848.90 g/mol
Exact Mass848.33
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC4(CCN(C(=O)c5cccc(-c6nc(NC(=O)C7(c8ccc9c(c8)OC(F)(F)O9)CC7)ccc6C)c5)CC4)C3)o2)C(=O)C1
InChIInChI=1S/C46H46F2N6O8/c1-3-37(55)52-23-24-54(39(57)27-52)40-14-10-33(60-40)9-13-38(56)53-22-19-44(28-53)17-20-51(21-18-44)42(58)31-6-4-5-30(25-31)41-29(2)7-12-36(49-41)50-43(59)45(15-16-45)32-8-11-34-35(26-32)62-46(47,48)61-34/h3-8,10-12,14,25-26H,1,9,13,15-24,27-28H2,2H3,(H,49,50,59)
InChIKeyZFZCMQLNFLYXHA-UHFFFAOYSA-N
XLogP6.09
TPSA154.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.90
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 162624822) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is C=CC(=O)N1CCN(c2ccc(CCC(=O)N3CCC4(CCN(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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is ZFZCMQLNFLYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46F2N6O8/c1-3-37(55)52-23-24-54(39(57)27-52)40-14-10-33(60-40)9-13-38(56)53-22-19-44(28-53)17-20-51(21-18-44)42(58)31-6-4-5-30(25-31)41-29(2)7-12-36(49-41)50-43(59)45(15-16-45)32-8-11-34-35(26-32)62-46(47,48)61-34/h3-8,10-12,14,25-26H,1,9,13,15-24,27-28H2,2H3,(H,49,50,59).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-methyl-6-[3-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 848.90 g/mol, XLogP of 6.09, 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-[2-[3-[5-(2-oxo-4-prop-2-enoylpiperazin-1-yl)furan-2-yl]propanoyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162624822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).