1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide

C21H17ClF3N7O — CID 162444347

IUPAC1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(-c2cnc(N3CCC(Cl)CC3)c(F)c2)nn1
InChIInChI=1S/C21H17ClF3N7O/c22-11-1-3-31(4-2-11)20-16(25)5-12(8-27-20)32-10-19(29-30-32)21(33)28-18-9-26-17-7-15(24)14(23)6-13(17)18/h5-11,26H,1-4H2,(H,28,33)
InChIKeyWYAWGDBFXWYERV-UHFFFAOYSA-N
MW475.86 g/mol
LogP4.02
Rot. Bonds4

About 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide

1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide (PubChem CID 162444347) has the molecular formula C21H17ClF3N7O and a molecular weight of 475.86 g/mol. Its IUPAC name is 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide
PubChem CID162444347
Molecular FormulaC21H17ClF3N7O
Molecular Weight475.86 g/mol
Exact Mass475.11
IUPAC Name1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(-c2cnc(N3CCC(Cl)CC3)c(F)c2)nn1
InChIInChI=1S/C21H17ClF3N7O/c22-11-1-3-31(4-2-11)20-16(25)5-12(8-27-20)32-10-19(29-30-32)21(33)28-18-9-26-17-7-15(24)14(23)6-13(17)18/h5-11,26H,1-4H2,(H,28,33)
InChIKeyWYAWGDBFXWYERV-UHFFFAOYSA-N
XLogP4.02
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.86
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide?
The IUPAC name of 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide (CID 162444347) is 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide is O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1cn(-c2cnc(N3CCC(Cl)CC3)c(F)c2)nn1.
What is the InChIKey of 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide?
The InChIKey is WYAWGDBFXWYERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O/c22-11-1-3-31(4-2-11)20-16(25)5-12(8-27-20)32-10-19(29-30-32)21(33)28-18-9-26-17-7-15(24)14(23)6-13(17)18/h5-11,26H,1-4H2,(H,28,33).
What are the key properties of 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide?
1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide has a molecular weight of 475.86 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloropiperidin-1-yl)-5-fluoro-3-pyridinyl]-N-(5,6-difluoro-1H-indol-3-yl)triazole-4-carboxamide is sourced from PubChem (CID 162444347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).