(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)

C105H89F16N15O10 — CID 158842713

IUPAC(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O2.4C21H18F3N3O2/c1-12-4-7-17-14(8-12)19(22)27-28(17)11-20(2,30)18(29)10-13-5-6-16(26-3)15(9-13)21(23,24)25;2*1-13-5-4-6-18-15(13)11-26-27(18)12-20(2,29)19(28)10-14-7-8-17(25-3)16(9-14)21(22,23)24;2*1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24/h4-9,30H,10-11H2,1-2H3;4*4-9,11,29H,10,12H2,1-2H3/t5*20-/m00000/s1
InChIKeyIYLHBSUVJBKLOI-AMTOOYENSA-N
MW2024.93 g/mol
LogP22.52
Rot. Bonds25

About (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)

(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one) (PubChem CID 158842713) has the molecular formula C105H89F16N15O10 and a molecular weight of 2024.93 g/mol. Its IUPAC name is (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one).

Molecular Properties

Compound Name(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)
PubChem CID158842713
Molecular FormulaC105H89F16N15O10
Molecular Weight2024.93 g/mol
Exact Mass2023.67
IUPAC Name(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O2.4C21H18F3N3O2/c1-12-4-7-17-14(8-12)19(22)27-28(17)11-20(2,30)18(29)10-13-5-6-16(26-3)15(9-13)21(23,24)25;2*1-13-5-4-6-18-15(13)11-26-27(18)12-20(2,29)19(28)10-14-7-8-17(25-3)16(9-14)21(22,23)24;2*1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24/h4-9,30H,10-11H2,1-2H3;4*4-9,11,29H,10,12H2,1-2H3/t5*20-/m00000/s1
InChIKeyIYLHBSUVJBKLOI-AMTOOYENSA-N
XLogP22.52
TPSA297.40 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.93
LogP ≤ 522.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one) with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
CID 147008142
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)indazol-1-yl]butan-2-one
CID 149301369
(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one
CID 157095500
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one);methane
CID 157134803
1-[[2-Fluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;1-[[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;3-hydroxy-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one;methane
CID 157156999
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 157307665
3-(fluoromethyl)-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxyindol-2-one;bis(1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one);1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-indol-2-one;1-[[2-fluoro-4-(5-methyl-2H-pyrrol-4-yl)phenyl]methyl]-3-hydroxy-3-(trifluoromethyl)indol-2-one;methane
CID 157320050
(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylindazol-2-yl)butan-2-one
CID 157872310
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-4-(5-fluoroindazol-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one
CID 157877194
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 158038624
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one;methane
CID 158066300
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(5-fluoroindazol-2-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-yl)butan-2-one
CID 158671509

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)?
The IUPAC name of (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one) (CID 158842713) is (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one).
What is the SMILES notation for (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)?
The canonical SMILES for (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one) is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3c(C)cccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3c(C)cccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)?
The InChIKey is IYLHBSUVJBKLOI-AMTOOYENSA-N. The full InChI is InChI=1S/C21H17F4N3O2.4C21H18F3N3O2/c1-12-4-7-17-14(8-12)19(22)27-28(17)11-20(2,30)18(29)10-13-5-6-16(26-3)15(9-13)21(23,24)25;2*1-13-5-4-6-18-15(13)11-26-27(18)12-20(2,29)19(28)10-14-7-8-17(25-3)16(9-14)21(22,23)24;2*1-13-5-4-6-17-15(13)11-27(26-17)12-20(2,29)19(28)10-14-7-8-18(25-3)16(9-14)21(22,23)24/h4-9,30H,10-11H2,1-2H3;4*4-9,11,29H,10,12H2,1-2H3/t5*20-/m00000/s1.
What are the key properties of (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one)?
(3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one) has a molecular weight of 2024.93 g/mol, XLogP of 22.52, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-fluoro-5-methylindazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-1-yl)butan-2-one);bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylindazol-2-yl)butan-2-one) is sourced from PubChem (CID 158842713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).