5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide

C28H31F2N5O2S — CID 134277749

IUPAC5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN5CCCC5)ccc43)C2)C1
InChIInChI=1S/C28H31F2N5O2S/c1-2-24(36)34-12-9-28(17-34)14-19(15-28)35-21-6-5-18(16-33-10-3-4-11-33)13-20(21)31-27(35)32-26(37)23-8-7-22(38-23)25(29)30/h2,5-8,13,19,25H,1,3-4,9-12,14-17H2,(H,31,32,37)
InChIKeyFHSFSZVDXBNGIW-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.62
Rot. Bonds7

About 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277749) has the molecular formula C28H31F2N5O2S and a molecular weight of 539.65 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277749
Molecular FormulaC28H31F2N5O2S
Molecular Weight539.65 g/mol
Exact Mass539.22
IUPAC Name5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN5CCCC5)ccc43)C2)C1
InChIInChI=1S/C28H31F2N5O2S/c1-2-24(36)34-12-9-28(17-34)14-19(15-28)35-21-6-5-18(16-33-10-3-4-11-33)13-20(21)31-27(35)32-26(37)23-8-7-22(38-23)25(29)30/h2,5-8,13,19,25H,1,3-4,9-12,14-17H2,(H,31,32,37)
InChIKeyFHSFSZVDXBNGIW-UHFFFAOYSA-N
XLogP5.62
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277749) is 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN5CCCC5)ccc43)C2)C1.
What is the InChIKey of 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is FHSFSZVDXBNGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O2S/c1-2-24(36)34-12-9-28(17-34)14-19(15-28)35-21-6-5-18(16-33-10-3-4-11-33)13-20(21)31-27(35)32-26(37)23-8-7-22(38-23)25(29)30/h2,5-8,13,19,25H,1,3-4,9-12,14-17H2,(H,31,32,37).
What are the key properties of 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).