(3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C20H15F4N3O2 — CID 153138447

IUPAC(3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(F)cccc3n2)cc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O2/c1-19(29,11-27-10-13-15(21)4-3-5-16(13)26-27)18(28)9-12-6-7-17(25-2)14(8-12)20(22,23)24/h3-8,10,29H,9,11H2,1H3/t19-/m0/s1
InChIKeyVYDDQHLQNQKATR-IBGZPJMESA-N
MW405.35 g/mol
LogP4.31
Rot. Bonds5

About (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 153138447) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID153138447
Molecular FormulaC20H15F4N3O2
Molecular Weight405.35 g/mol
Exact Mass405.11
IUPAC Name(3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(F)cccc3n2)cc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O2/c1-19(29,11-27-10-13-15(21)4-3-5-16(13)26-27)18(28)9-12-6-7-17(25-2)14(8-12)20(22,23)24/h3-8,10,29H,9,11H2,1H3/t19-/m0/s1
InChIKeyVYDDQHLQNQKATR-IBGZPJMESA-N
XLogP4.31
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Propionic acid, 2-(p-(2H-indazol-2-yl)phenyl)-
CID 157365
Propionic acid, 3-(p-(2H-indazol-2-yl)phenyl)-
CID 3067332
(2,4-Difluorophenyl)-[1-(2,2,2-trifluoroethyl)indazol-5-yl]methanone
CID 9819298
(2,4-Difluorophenyl)-[1-(2-methylpropyl)indazol-5-yl]methanone
CID 21894747
(2,4-Difluorophenyl)-(1-prop-2-enylindazol-5-yl)methanone
CID 21894777
3-(1-(4-fluorophenyl)-1H-indazol-5-yl)-2-methyl-3-phenylpropanoic acid
CID 59251052
2-((1-(4-Fluorophenyl)-1H-indazol-5-yl)(phenyl)methyl)butanoic acid
CID 59251106
2-((1-(4-fluorophenyl)-1H-indazol-5-yl)(phenyl)methyl)pentanoic acid
CID 59251152
1-[1-[(4-Fluorophenyl)methyl]indazol-5-yl]ethanone
CID 59625983
1-[2-[(4-Fluorophenyl)methyl]indazol-5-yl]ethanone
CID 59626161
3-[1-[(2,4-Difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoic acid
CID 66888819
3-[1-[(4-Fluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid
CID 66889178

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 153138447) is (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(F)cccc3n2)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is VYDDQHLQNQKATR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4N3O2/c1-19(29,11-27-10-13-15(21)4-3-5-16(13)26-27)18(28)9-12-6-7-17(25-2)14(8-12)20(22,23)24/h3-8,10,29H,9,11H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 405.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 153138447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).