5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C27H24FN5O2S — CID 134277772

IUPAC5-(6-fluoro-3-pyridinyl)-N-[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(-c5ccc(F)nc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H24FN5O2S/c1-2-24(34)32-12-11-27(16-32)13-18(14-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-9-8-21(36-22)17-7-10-23(28)29-15-17/h2-10,15,18H,1,11-14,16H2,(H,30,31,35)
InChIKeyQLJUTZNCZYGNKW-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.29
Rot. Bonds5

About 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277772) has the molecular formula C27H24FN5O2S and a molecular weight of 501.59 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID134277772
Molecular FormulaC27H24FN5O2S
Molecular Weight501.59 g/mol
Exact Mass501.16
IUPAC Name5-(6-fluoro-3-pyridinyl)-N-[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(-c5ccc(F)nc5)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C27H24FN5O2S/c1-2-24(34)32-12-11-27(16-32)13-18(14-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-9-8-21(36-22)17-7-10-23(28)29-15-17/h2-10,15,18H,1,11-14,16H2,(H,30,31,35)
InChIKeyQLJUTZNCZYGNKW-UHFFFAOYSA-N
XLogP5.29
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277772) is 5-(6-fluoro-3-pyridinyl)-N-[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-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-N-[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(-c5ccc(F)nc5)s4)nc4ccccc43)C2)C1.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is QLJUTZNCZYGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2S/c1-2-24(34)32-12-11-27(16-32)13-18(14-27)33-20-6-4-3-5-19(20)30-26(33)31-25(35)22-9-8-21(36-22)17-7-10-23(28)29-15-17/h2-10,15,18H,1,11-14,16H2,(H,30,31,35).
What are the key properties of 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?
5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).