(1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine

C27H32FN3O3S — CID 143677655

About (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine

(1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine (PubChem CID 143677655) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine.

Molecular Properties

• Compound Name: (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine
• PubChem CID: 143677655
• Molecular Formula: C27H32FN3O3S
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.21
• IUPAC Name: (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine
• SMILES: CCC(C)S(C)(=O)(O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
• InChI: InChI=1S/C27H32FN3O3S/c1-5-19(2)35(4,32,33)30-20(3)27(21-9-7-6-8-10-21)34-25-15-16-26-22(17-25)18-29-31(26)24-13-11-23(28)12-14-24/h6-20,27H,5H2,1-4H3,(H2,30,32,33)/t19?,20-,27-/m0/s1
• InChIKey: FQXDTNDSCVQAJW-GQLBPIDVSA-N
• XLogP: 5.90
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine?

The IUPAC name of (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine (CID 143677655) is (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine.

What is the SMILES notation for (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine?

The canonical SMILES for (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine is CCC(C)S(C)(=O)(O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1.

What is the InChIKey of (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine?

The InChIKey is FQXDTNDSCVQAJW-GQLBPIDVSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-5-19(2)35(4,32,33)30-20(3)27(21-9-7-6-8-10-21)34-25-15-16-26-22(17-25)18-29-31(26)24-13-11-23(28)12-14-24/h6-20,27H,5H2,1-4H3,(H2,30,32,33)/t19?,20-,27-/m0/s1.

What are the key properties of (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine?

(1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine has a molecular weight of 497.64 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-(butan-2-yl-hydroxy-methyl-oxo-λ6-sulfanyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-amine is sourced from PubChem (CID 143677655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).