N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

C16H17BrFN5O — CID 121443404

IUPACN-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccnc(Br)c1F)N1CCc2[nH]nc(C3CCC3)c2C1
InChIInChI=1S/C16H17BrFN5O/c17-15-13(18)12(4-6-19-15)20-16(24)23-7-5-11-10(8-23)14(22-21-11)9-2-1-3-9/h4,6,9H,1-3,5,7-8H2,(H,21,22)(H,19,20,24)
InChIKeyZORDSDFYWTZYMV-UHFFFAOYSA-N
MW394.25 g/mol
LogP3.56
Rot. Bonds2

About N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121443404) has the molecular formula C16H17BrFN5O and a molecular weight of 394.25 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121443404
Molecular FormulaC16H17BrFN5O
Molecular Weight394.25 g/mol
Exact Mass393.06
IUPAC NameN-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
SMILESO=C(Nc1ccnc(Br)c1F)N1CCc2[nH]nc(C3CCC3)c2C1
InChIInChI=1S/C16H17BrFN5O/c17-15-13(18)12(4-6-19-15)20-16(24)23-7-5-11-10(8-23)14(22-21-11)9-2-1-3-9/h4,6,9H,1-3,5,7-8H2,(H,21,22)(H,19,20,24)
InChIKeyZORDSDFYWTZYMV-UHFFFAOYSA-N
XLogP3.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide (CID 121443404) is N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is O=C(Nc1ccnc(Br)c1F)N1CCc2[nH]nc(C3CCC3)c2C1.
What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is ZORDSDFYWTZYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O/c17-15-13(18)12(4-6-19-15)20-16(24)23-7-5-11-10(8-23)14(22-21-11)9-2-1-3-9/h4,6,9H,1-3,5,7-8H2,(H,21,22)(H,19,20,24).
What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide?
N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 394.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-4-pyridinyl)-3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121443404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).