6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid

C25H29FN6O4 — CID 161121579

IUPAC6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid
SMILESCN1C2CCC1CC(NC(=O)c1n[nH]c3cc(NC(=O)NCc4ccc(F)cc4)ccc13)C2.O=CO
InChIInChI=1S/C24H27FN6O2.CH2O2/c1-31-18-7-8-19(31)11-17(10-18)27-23(32)22-20-9-6-16(12-21(20)29-30-22)28-24(33)26-13-14-2-4-15(25)5-3-14;2-1-3/h2-6,9,12,17-19H,7-8,10-11,13H2,1H3,(H,27,32)(H,29,30)(H2,26,28,33);1H,(H,2,3)
InChIKeyULAFBPDXSPLXSA-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.08
Rot. Bonds5

About 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid

6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid (PubChem CID 161121579) has the molecular formula C25H29FN6O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid
PubChem CID161121579
Molecular FormulaC25H29FN6O4
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid
SMILESCN1C2CCC1CC(NC(=O)c1n[nH]c3cc(NC(=O)NCc4ccc(F)cc4)ccc13)C2.O=CO
InChIInChI=1S/C24H27FN6O2.CH2O2/c1-31-18-7-8-19(31)11-17(10-18)27-23(32)22-20-9-6-16(12-21(20)29-30-22)28-24(33)26-13-14-2-4-15(25)5-3-14;2-1-3/h2-6,9,12,17-19H,7-8,10-11,13H2,1H3,(H,27,32)(H,29,30)(H2,26,28,33);1H,(H,2,3)
InChIKeyULAFBPDXSPLXSA-UHFFFAOYSA-N
XLogP3.08
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid?
The IUPAC name of 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid (CID 161121579) is 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid is CN1C2CCC1CC(NC(=O)c1n[nH]c3cc(NC(=O)NCc4ccc(F)cc4)ccc13)C2.O=CO.
What is the InChIKey of 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid?
The InChIKey is ULAFBPDXSPLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.CH2O2/c1-31-18-7-8-19(31)11-17(10-18)27-23(32)22-20-9-6-16(12-21(20)29-30-22)28-24(33)26-13-14-2-4-15(25)5-3-14;2-1-3/h2-6,9,12,17-19H,7-8,10-11,13H2,1H3,(H,27,32)(H,29,30)(H2,26,28,33);1H,(H,2,3).
What are the key properties of 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid?
6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid has a molecular weight of 496.54 g/mol, XLogP of 3.08, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylcarbamoylamino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-indazole-3-carboxamide;formic acid is sourced from PubChem (CID 161121579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).