N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide

C26H26F4N4O2 — CID 171491095

IUPACN-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide
SMILESCC(C(=O)NN1CCCCCC1)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C26H26F4N4O2/c1-16(24(35)32-33-10-6-2-3-7-11-33)34-15-17(14-31-34)20-12-18(27)13-22-23(20)19-8-4-5-9-21(19)25(22,36)26(28,29)30/h4-5,8-9,12-16,36H,2-3,6-7,10-11H2,1H3,(H,32,35)
InChIKeyHXEKNIXRHHSJTH-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.94
Rot. Bonds4

About N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide

N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide (PubChem CID 171491095) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide
PubChem CID171491095
Molecular FormulaC26H26F4N4O2
Molecular Weight502.51 g/mol
Exact Mass502.20
IUPAC NameN-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide
SMILESCC(C(=O)NN1CCCCCC1)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C26H26F4N4O2/c1-16(24(35)32-33-10-6-2-3-7-11-33)34-15-17(14-31-34)20-12-18(27)13-22-23(20)19-8-4-5-9-21(19)25(22,36)26(28,29)30/h4-5,8-9,12-16,36H,2-3,6-7,10-11H2,1H3,(H,32,35)
InChIKeyHXEKNIXRHHSJTH-UHFFFAOYSA-N
XLogP4.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N'-(4-fluorophenyl)propanehydrazide
CID 171491108
2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N'-pyridin-4-ylpropanehydrazide
CID 171491101
2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N'-(4-methylsulfonylphenyl)propanehydrazide
CID 171491129
2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N'-pyridin-3-ylpropanehydrazide
CID 171491088
2-fluoro-4-[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 162559147
2-fluoro-4-[1-[1-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492888
5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid
CID 118516831
2-ethyl-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propane-1,3-diol
CID 59492758
2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N'-pyridin-2-ylacetohydrazide
CID 171491118
2-[4-[9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-N-propan-2-ylacetamide
CID 59492901
2-[4-[9-hydroxy-2-methyl-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 59492526
4-[1-(2-methylpropyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-9-ol
CID 59492700

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide?
The IUPAC name of N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide (CID 171491095) is N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide is CC(C(=O)NN1CCCCCC1)n1cc(-c2cc(F)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide?
The InChIKey is HXEKNIXRHHSJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-16(24(35)32-33-10-6-2-3-7-11-33)34-15-17(14-31-34)20-12-18(27)13-22-23(20)19-8-4-5-9-21(19)25(22,36)26(28,29)30/h4-5,8-9,12-16,36H,2-3,6-7,10-11H2,1H3,(H,32,35).
What are the key properties of N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide?
N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide has a molecular weight of 502.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-2-[4-[2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 171491095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).