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

C29H34FN5O2S — CID 158346381

IUPAC5-(1-fluoroethyl)-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(C)F)s4)nc4cc(CN5CCCC5)ccc43)C2)C1
InChIInChI=1S/C29H34FN5O2S/c1-3-26(36)34-13-10-29(18-34)15-21(16-29)35-23-7-6-20(17-33-11-4-5-12-33)14-22(23)31-28(35)32-27(37)25-9-8-24(38-25)19(2)30/h3,6-9,14,19,21H,1,4-5,10-13,15-18H2,2H3,(H,31,32,37)
InChIKeyIUCBXPVELFKLBD-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.72
Rot. Bonds7

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

5-(1-fluoroethyl)-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 158346381) has the molecular formula C29H34FN5O2S and a molecular weight of 535.69 g/mol. Its IUPAC name is 5-(1-fluoroethyl)-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-(1-fluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID158346381
Molecular FormulaC29H34FN5O2S
Molecular Weight535.69 g/mol
Exact Mass535.24
IUPAC Name5-(1-fluoroethyl)-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(C)F)s4)nc4cc(CN5CCCC5)ccc43)C2)C1
InChIInChI=1S/C29H34FN5O2S/c1-3-26(36)34-13-10-29(18-34)15-21(16-29)35-23-7-6-20(17-33-11-4-5-12-33)14-22(23)31-28(35)32-27(37)25-9-8-24(38-25)19(2)30/h3,6-9,14,19,21H,1,4-5,10-13,15-18H2,2H3,(H,31,32,37)
InChIKeyIUCBXPVELFKLBD-UHFFFAOYSA-N
XLogP5.72
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.72
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-(1-fluoroethyl)-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-(1-fluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 158346381) is 5-(1-fluoroethyl)-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-(1-fluoroethyl)-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-(1-fluoroethyl)-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(C)F)s4)nc4cc(CN5CCCC5)ccc43)C2)C1.
What is the InChIKey of 5-(1-fluoroethyl)-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 IUCBXPVELFKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2S/c1-3-26(36)34-13-10-29(18-34)15-21(16-29)35-23-7-6-20(17-33-11-4-5-12-33)14-22(23)31-28(35)32-27(37)25-9-8-24(38-25)19(2)30/h3,6-9,14,19,21H,1,4-5,10-13,15-18H2,2H3,(H,31,32,37).
What are the key properties of 5-(1-fluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(1-fluoroethyl)-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 535.69 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoroethyl)-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 158346381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).