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

C20H14F5N3O2 — CID 149270824

IUPAC(3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C20H14F5N3O2/c1-19(30,10-28-16-6-4-12(21)9-13(16)18(22)27-28)17(29)8-11-3-5-15(26-2)14(7-11)20(23,24)25/h3-7,9,30H,8,10H2,1H3/t19-/m0/s1
InChIKeyXRASJKRRXKPORU-IBGZPJMESA-N
MW423.34 g/mol
LogP4.45
Rot. Bonds5

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

(3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 149270824) has the molecular formula C20H14F5N3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID149270824
Molecular FormulaC20H14F5N3O2
Molecular Weight423.34 g/mol
Exact Mass423.10
IUPAC Name(3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C20H14F5N3O2/c1-19(30,10-28-16-6-4-12(21)9-13(16)18(22)27-28)17(29)8-11-3-5-15(26-2)14(7-11)20(23,24)25/h3-7,9,30H,8,10H2,1H3/t19-/m0/s1
InChIKeyXRASJKRRXKPORU-IBGZPJMESA-N
XLogP4.45
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.45
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

3-[1-[(4-Fluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]-2-methylpropanoic acid
CID 66888183
Ethyl 3-[1-[(2,4-difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]propanoate
CID 66888530
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
2-[1-[(2,4-Difluorophenyl)methyl]-5-(trifluoromethyl)indazol-3-yl]cyclopropane-1-carboxylic acid
CID 66889222
3-[1-[(2,4-Difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]propanoic acid
CID 66889397
3-[4-[4-[2-Benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]phenyl]propanoic acid
CID 67021188
2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]acetic acid
CID 67021275
2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid
CID 67021287
5-[1-[(2,4-Difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]pentanoic acid
CID 69402498
4-[1-[(2,4-Difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]butanoic acid
CID 69403610
((3R)-1-{4-[2-(2,4,6-Trifluorobenzyl)-7-(trifluoromethyl)-2H-indazol-3-YL]phenyl}piperidin-3-YL)acetic acid
CID 86603006

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 149270824) is (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(F)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is XRASJKRRXKPORU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14F5N3O2/c1-19(30,10-28-16-6-4-12(21)9-13(16)18(22)27-28)17(29)8-11-3-5-15(26-2)14(7-11)20(23,24)25/h3-7,9,30H,8,10H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 423.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,5-difluoroindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 149270824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).