(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

C81H69Cl2F7N12O8 — CID 158671509

About (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

(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 (PubChem CID 158671509) has the molecular formula C81H69Cl2F7N12O8 and a molecular weight of 1542.41 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158671509
• Molecular Formula: C81H69Cl2F7N12O8
• Molecular Weight: 1542.41 g/mol
• Exact Mass: 1540.46
• IUPAC Name: (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
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(C)ccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1Cl
• InChI: InChI=1S/2C21H18F3N3O2.C20H18ClN3O2.C19H15ClFN3O2/c1-13-4-7-18-15(8-13)11-26-27(18)12-20(2,29)19(28)10-14-5-6-17(25-3)16(9-14)21(22,23)24;1-13-4-6-17-15(8-13)11-27(26-17)12-20(2,29)19(28)10-14-5-7-18(25-3)16(9-14)21(22,23)24;1-13-4-7-18-15(8-13)11-23-24(18)12-20(2,26)19(25)10-14-5-6-17(22-3)16(21)9-14;1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h2*4-9,11,29H,10,12H2,1-2H3;4-9,11,26H,10,12H2,1-2H3;3-7,9-10,26H,8,11H2,1H3/t3*20-;19-/m0000/s1
• InChIKey: IDZWWHFTPZRBHV-ALNRIBFLSA-N
• XLogP: 17.01
• TPSA: 237.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.41
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(C)ccc3n2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc3cc(F)ccc3n2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1Cl.

What is the InChIKey of (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?

The InChIKey is IDZWWHFTPZRBHV-ALNRIBFLSA-N. The full InChI is InChI=1S/2C21H18F3N3O2.C20H18ClN3O2.C19H15ClFN3O2/c1-13-4-7-18-15(8-13)11-26-27(18)12-20(2,29)19(28)10-14-5-6-17(25-3)16(9-14)21(22,23)24;1-13-4-6-17-15(8-13)11-27(26-17)12-20(2,29)19(28)10-14-5-7-18(25-3)16(9-14)21(22,23)24;1-13-4-7-18-15(8-13)11-23-24(18)12-20(2,26)19(25)10-14-5-6-17(22-3)16(21)9-14;1-19(26,11-24-10-13-9-14(21)4-6-16(13)23-24)18(25)8-12-3-5-17(22-2)15(20)7-12/h2*4-9,11,29H,10,12H2,1-2H3;4-9,11,26H,10,12H2,1-2H3;3-7,9-10,26H,8,11H2,1H3/t3*20-;19-/m0000/s1.

What are the key properties of (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?

(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 has a molecular weight of 1542.41 g/mol, XLogP of 17.01, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158671509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).