N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide

C22H28FN3O — CID 118796478

IUPACN-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCCCF)c2ccccc12
InChIInChI=1S/C22H28FN3O/c23-7-3-4-8-26-19-6-2-1-5-18(19)20(25-26)21(27)24-22-12-15-9-16(13-22)11-17(10-15)14-22/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,27)
InChIKeyCBDPDVXPZYOIRM-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.48
Rot. Bonds6

About N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide

N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide (PubChem CID 118796478) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide
PubChem CID118796478
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCCCF)c2ccccc12
InChIInChI=1S/C22H28FN3O/c23-7-3-4-8-26-19-6-2-1-5-18(19)20(25-26)21(27)24-22-12-15-9-16(13-22)11-17(10-15)14-22/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,27)
InChIKeyCBDPDVXPZYOIRM-UHFFFAOYSA-N
XLogP4.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide (CID 118796478) is N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCCCF)c2ccccc12.
What is the InChIKey of N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide?
The InChIKey is CBDPDVXPZYOIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c23-7-3-4-8-26-19-6-2-1-5-18(19)20(25-26)21(27)24-22-12-15-9-16(13-22)11-17(10-15)14-22/h1-2,5-6,15-17H,3-4,7-14H2,(H,24,27).
What are the key properties of N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide?
N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide has a molecular weight of 369.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(4-fluorobutyl)indazole-3-carboxamide is sourced from PubChem (CID 118796478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).