5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C28H31F2N5O3S — CID 134277753

IUPAC5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CC(O)C5)ccc43)C2)C1
InChIInChI=1S/C28H31F2N5O3S/c1-2-24(37)34-8-7-28(15-34)12-18(13-28)35-21-4-3-16(14-31-17-10-19(36)11-17)9-20(21)32-27(35)33-26(38)23-6-5-22(39-23)25(29)30/h2-6,9,17-19,25,31,36H,1,7-8,10-15H2,(H,32,33,38)
InChIKeyIHIHUZCUZXZSPC-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.64
Rot. Bonds8

About 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277753) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277753
Molecular FormulaC28H31F2N5O3S
Molecular Weight555.65 g/mol
Exact Mass555.21
IUPAC Name5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CC(O)C5)ccc43)C2)C1
InChIInChI=1S/C28H31F2N5O3S/c1-2-24(37)34-8-7-28(15-34)12-18(13-28)35-21-4-3-16(14-31-17-10-19(36)11-17)9-20(21)32-27(35)33-26(38)23-6-5-22(39-23)25(29)30/h2-6,9,17-19,25,31,36H,1,7-8,10-15H2,(H,32,33,38)
InChIKeyIHIHUZCUZXZSPC-UHFFFAOYSA-N
XLogP4.64
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277753) is 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC5CC(O)C5)ccc43)C2)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is IHIHUZCUZXZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-2-24(37)34-8-7-28(15-34)12-18(13-28)35-21-4-3-16(14-31-17-10-19(36)11-17)9-20(21)32-27(35)33-26(38)23-6-5-22(39-23)25(29)30/h2-6,9,17-19,25,31,36H,1,7-8,10-15H2,(H,32,33,38).
What are the key properties of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).