(3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C20H15F4N3O2 — CID 147599775

IUPAC(3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O2/c1-19(29,11-27-17-6-4-14(21)9-13(17)10-26-27)18(28)8-12-3-5-16(25-2)15(7-12)20(22,23)24/h3-7,9-10,29H,8,11H2,1H3/t19-/m0/s1
InChIKeyFZXFHUSWZUSHTE-IBGZPJMESA-N
MW405.35 g/mol
LogP4.31
Rot. Bonds5

About (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 147599775) has the molecular formula C20H15F4N3O2 and a molecular weight of 405.35 g/mol. Its IUPAC name is (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID147599775
Molecular FormulaC20H15F4N3O2
Molecular Weight405.35 g/mol
Exact Mass405.11
IUPAC Name(3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C20H15F4N3O2/c1-19(29,11-27-17-6-4-14(21)9-13(17)10-26-27)18(28)8-12-3-5-16(25-2)15(7-12)20(22,23)24/h3-7,9-10,29H,8,11H2,1H3/t19-/m0/s1
InChIKeyFZXFHUSWZUSHTE-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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 147599775) is (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(F)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is FZXFHUSWZUSHTE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4N3O2/c1-19(29,11-27-17-6-4-14(21)9-13(17)10-26-27)18(28)8-12-3-5-16(25-2)15(7-12)20(22,23)24/h3-7,9-10,29H,8,11H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-4-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(5-fluoroindazol-1-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-(5-fluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 147599775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).