5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide

C28H25ClFN5O2 — CID 167254462

IUPAC5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
SMILESO=CCC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c13)C2
InChIInChI=1S/C28H25ClFN5O2/c29-20-7-19-13-33-35(16-23-14-32-25(15-31-23)18-1-3-21(30)4-2-18)26(19)24(8-20)27(37)34-22-11-28(12-22)9-17(10-28)5-6-36/h1-4,6-8,13-15,17,22H,5,9-12,16H2,(H,34,37)
InChIKeyQJUQAZQJVXNTQU-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.21
Rot. Bonds7

About 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide

5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide (PubChem CID 167254462) has the molecular formula C28H25ClFN5O2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
PubChem CID167254462
Molecular FormulaC28H25ClFN5O2
Molecular Weight517.99 g/mol
Exact Mass517.17
IUPAC Name5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide
SMILESO=CCC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c13)C2
InChIInChI=1S/C28H25ClFN5O2/c29-20-7-19-13-33-35(16-23-14-32-25(15-31-23)18-1-3-21(30)4-2-18)26(19)24(8-20)27(37)34-22-11-28(12-22)9-17(10-28)5-6-36/h1-4,6-8,13-15,17,22H,5,9-12,16H2,(H,34,37)
InChIKeyQJUQAZQJVXNTQU-UHFFFAOYSA-N
XLogP5.21
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
The IUPAC name of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide (CID 167254462) is 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide.
What is the SMILES notation for 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
The canonical SMILES for 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide is O=CCC1CC2(C1)CC(NC(=O)c1cc(Cl)cc3cnn(Cc4cnc(-c5ccc(F)cc5)cn4)c13)C2.
What is the InChIKey of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
The InChIKey is QJUQAZQJVXNTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2/c29-20-7-19-13-33-35(16-23-14-32-25(15-31-23)18-1-3-21(30)4-2-18)26(19)24(8-20)27(37)34-22-11-28(12-22)9-17(10-28)5-6-36/h1-4,6-8,13-15,17,22H,5,9-12,16H2,(H,34,37).
What are the key properties of 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide?
5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide has a molecular weight of 517.99 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[[5-(4-fluorophenyl)pyrazin-2-yl]methyl]-N-[6-(2-oxoethyl)spiro[3.3]heptan-2-yl]indazole-7-carboxamide is sourced from PubChem (CID 167254462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).