(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-(4-methylindazol-2-yl)butan-2-one

C62H51F11N10O6 — CID 161247767

IUPAC(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-(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)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O2.C21H18F3N3O2.C20H16F4N4O2/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;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;1-11-4-5-15-13(6-11)17(21)27-28(15)10-19(2,30)16(29)8-12-7-14(20(22,23)24)18(25-3)26-9-12/h4-9,30H,10-11H2,1-2H3;4-9,11,29H,10,12H2,1-2H3;4-7,9,30H,8,10H2,1-2H3/t2*20-;19-/m000/s1
InChIKeyVAWAUXLOUFQONJ-LPWVSKIUSA-N
MW1241.13 g/mol
LogP13.10
Rot. Bonds15

About (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-(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;(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-(4-methylindazol-2-yl)butan-2-one (PubChem CID 161247767) has the molecular formula C62H51F11N10O6 and a molecular weight of 1241.13 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;(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-(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;(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-(4-methylindazol-2-yl)butan-2-one
PubChem CID161247767
Molecular FormulaC62H51F11N10O6
Molecular Weight1241.13 g/mol
Exact Mass1240.38
IUPAC Name(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-(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)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F
InChIInChI=1S/C21H17F4N3O2.C21H18F3N3O2.C20H16F4N4O2/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;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;1-11-4-5-15-13(6-11)17(21)27-28(15)10-19(2,30)16(29)8-12-7-14(20(22,23)24)18(25-3)26-9-12/h4-9,30H,10-11H2,1-2H3;4-9,11,29H,10,12H2,1-2H3;4-7,9,30H,8,10H2,1-2H3/t2*20-;19-/m000/s1
InChIKeyVAWAUXLOUFQONJ-LPWVSKIUSA-N
XLogP13.10
TPSA191.33 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.13
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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;(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-(4-methylindazol-2-yl)butan-2-one with MolForge

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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;(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-(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;(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-(4-methylindazol-2-yl)butan-2-one (CID 161247767) is (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-(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;(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-(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;(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-(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)Cn2nc(F)c3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ncc(CC(=O)[C@@](C)(O)Cn2nc(F)c3cc(C)ccc32)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;(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-(4-methylindazol-2-yl)butan-2-one?
The InChIKey is VAWAUXLOUFQONJ-LPWVSKIUSA-N. The full InChI is InChI=1S/C21H17F4N3O2.C21H18F3N3O2.C20H16F4N4O2/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;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;1-11-4-5-15-13(6-11)17(21)27-28(15)10-19(2,30)16(29)8-12-7-14(20(22,23)24)18(25-3)26-9-12/h4-9,30H,10-11H2,1-2H3;4-9,11,29H,10,12H2,1-2H3;4-7,9,30H,8,10H2,1-2H3/t2*20-;19-/m000/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;(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-(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;(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-(4-methylindazol-2-yl)butan-2-one has a molecular weight of 1241.13 g/mol, XLogP of 13.10, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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;(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-(4-methylindazol-2-yl)butan-2-one is sourced from PubChem (CID 161247767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).