5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride

C53H57ClF4N8O7S2 — CID 157300574

IUPAC5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride
SMILESC.C.C=CC(=O)Cl.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(C=O)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CO)ccc43)C2)C1
InChIInChI=1S/C24H24F2N4O3S.C24H22F2N4O3S.C3H3ClO.2CH4/c2*1-2-20(32)29-8-7-24(13-29)10-15(11-24)30-17-4-3-14(12-31)9-16(17)27-23(30)28-22(33)19-6-5-18(34-19)21(25)26;1-2-3(4)5;;/h2-6,9,15,21,31H,1,7-8,10-13H2,(H,27,28,33);2-6,9,12,15,21H,1,7-8,10-11,13H2,(H,27,28,33);2H,1H2;2*1H4
InChIKeyBBVVPVQMTVPKHB-UHFFFAOYSA-N
MW1093.67 g/mol
LogP11.57
Rot. Bonds13

About 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride

5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride (PubChem CID 157300574) has the molecular formula C53H57ClF4N8O7S2 and a molecular weight of 1093.67 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride
PubChem CID157300574
Molecular FormulaC53H57ClF4N8O7S2
Molecular Weight1093.67 g/mol
Exact Mass1092.34
IUPAC Name5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride
SMILESC.C.C=CC(=O)Cl.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(C=O)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CO)ccc43)C2)C1
InChIInChI=1S/C24H24F2N4O3S.C24H22F2N4O3S.C3H3ClO.2CH4/c2*1-2-20(32)29-8-7-24(13-29)10-15(11-24)30-17-4-3-14(12-31)9-16(17)27-23(30)28-22(33)19-6-5-18(34-19)21(25)26;1-2-3(4)5;;/h2-6,9,15,21,31H,1,7-8,10-13H2,(H,27,28,33);2-6,9,12,15,21H,1,7-8,10-11,13H2,(H,27,28,33);2H,1H2;2*1H4
InChIKeyBBVVPVQMTVPKHB-UHFFFAOYSA-N
XLogP11.57
TPSA188.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.67
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride with MolForge

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Related Compounds

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277678
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331830
N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(2-oxopiperidin-4-yl)thiophene-2-carboxamide
CID 155903296
N-[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)-benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 90043927
(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045014
5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[[(2R)-pyrrolidin-2-yl]methyl]-benzimidazol-2-yl]thiophene-2-carboxamide
CID 90045197
5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 90045199
(R)-1-((1-(tert-butoxycarbonyl)pyrrolidin-2-yl)methyl)-2-(5-(difluoro-methyl)thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylic acid
CID 90045265
2-[[5-(Difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
(R)-N-(1-((1-(2-cyanoacetyl)pyrrolidin-2-yl)methyl)-6-(hydroxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(difluoromethyl)thiophene-2-carboxamide
CID 90045333
N-[1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-6-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 90045335
N-[1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 90045486

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride?
The IUPAC name of 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride (CID 157300574) is 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride?
The canonical SMILES for 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride is C.C.C=CC(=O)Cl.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(C=O)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CO)ccc43)C2)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride?
The InChIKey is BBVVPVQMTVPKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S.C24H22F2N4O3S.C3H3ClO.2CH4/c2*1-2-20(32)29-8-7-24(13-29)10-15(11-24)30-17-4-3-14(12-31)9-16(17)27-23(30)28-22(33)19-6-5-18(34-19)21(25)26;1-2-3(4)5;;/h2-6,9,15,21,31H,1,7-8,10-13H2,(H,27,28,33);2-6,9,12,15,21H,1,7-8,10-11,13H2,(H,27,28,33);2H,1H2;2*1H4.
What are the key properties of 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride?
5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride has a molecular weight of 1093.67 g/mol, XLogP of 11.57, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride is sourced from PubChem (CID 157300574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).