2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol

C27H20ClF6N3OS — CID 169100151

About 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol

2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol (PubChem CID 169100151) has the molecular formula C27H20ClF6N3OS and a molecular weight of 583.99 g/mol. Its IUPAC name is 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol.

Molecular Properties

• Compound Name: 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol
• PubChem CID: 169100151
• Molecular Formula: C27H20ClF6N3OS
• Molecular Weight: 583.99 g/mol
• Exact Mass: 583.09
• IUPAC Name: 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol
• SMILES: CSc1c(F)c(F)c(N2CCN(c3ccnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)[C@@H](C)C2)c(F)c1F
• InChI: InChI=1S/C27H20ClF6N3OS/c1-12-11-36(26-21(31)23(33)27(39-2)24(34)22(26)32)8-9-37(12)16-6-7-35-25-13(16)10-14(28)18(20(25)30)19-15(29)4-3-5-17(19)38/h3-7,10,12,38H,8-9,11H2,1-2H3/t12-/m0/s1
• InChIKey: FRUHHQWEILEZSK-LBPRGKRZSA-N
• XLogP: 7.53
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.99
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol?

The IUPAC name of 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol (CID 169100151) is 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol.

What is the SMILES notation for 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol?

The canonical SMILES for 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol is CSc1c(F)c(F)c(N2CCN(c3ccnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc34)[C@@H](C)C2)c(F)c1F.

What is the InChIKey of 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol?

The InChIKey is FRUHHQWEILEZSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C27H20ClF6N3OS/c1-12-11-36(26-21(31)23(33)27(39-2)24(34)22(26)32)8-9-37(12)16-6-7-35-25-13(16)10-14(28)18(20(25)30)19-15(29)4-3-5-17(19)38/h3-7,10,12,38H,8-9,11H2,1-2H3/t12-/m0/s1.

What are the key properties of 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol?

2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol has a molecular weight of 583.99 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-(2,3,5,6-tetrafluoro-4-methylsulfanylphenyl)piperazin-1-yl]quinolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 169100151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).