4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C25H26FN3O2 — CID 1474531

IUPAC4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(-n2nc3c(c2-c2ccccc2F)CCCC3)cc1
InChIInChI=1S/C25H26FN3O2/c26-22-9-3-1-7-20(22)24-21-8-2-4-10-23(21)28-29(24)18-13-11-17(12-14-18)25(30)27-16-19-6-5-15-31-19/h1,3,7,9,11-14,19H,2,4-6,8,10,15-16H2,(H,27,30)/t19-/m0/s1
InChIKeyXDNFSFSOGLFNFN-IBGZPJMESA-N
MW419.50 g/mol
LogP4.47
Rot. Bonds5

About 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 1474531) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID1474531
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(-n2nc3c(c2-c2ccccc2F)CCCC3)cc1
InChIInChI=1S/C25H26FN3O2/c26-22-9-3-1-7-20(22)24-21-8-2-4-10-23(21)28-29(24)18-13-11-17(12-14-18)25(30)27-16-19-6-5-15-31-19/h1,3,7,9,11-14,19H,2,4-6,8,10,15-16H2,(H,27,30)/t19-/m0/s1
InChIKeyXDNFSFSOGLFNFN-IBGZPJMESA-N
XLogP4.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide with MolForge

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Related Compounds

N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 42906161
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
4-[(2-fluorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24980882
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44762278
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
N-(oxolan-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 18160252
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
2-(2-fluorophenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158793
2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
6-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyridazine-3-carboxamide
CID 31883567

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 1474531) is 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1ccc(-n2nc3c(c2-c2ccccc2F)CCCC3)cc1.
What is the InChIKey of 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is XDNFSFSOGLFNFN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-22-9-3-1-7-20(22)24-21-8-2-4-10-23(21)28-29(24)18-13-11-17(12-14-18)25(30)27-16-19-6-5-15-31-19/h1,3,7,9,11-14,19H,2,4-6,8,10,15-16H2,(H,27,30)/t19-/m0/s1.
What are the key properties of 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 419.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 1474531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).