(5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione

C28H26ClF2N5O3 — CID 175200412

About (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione

(5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione (PubChem CID 175200412) has the molecular formula C28H26ClF2N5O3 and a molecular weight of 554.00 g/mol. Its IUPAC name is (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
• PubChem CID: 175200412
• Molecular Formula: C28H26ClF2N5O3
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.17
• IUPAC Name: (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
• SMILES: Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N3C[C@@H](C)N(C)C(=O)C3=O)c2n1
• InChI: InChI=1S/C28H26ClF2N5O3/c1-15-8-24(36-13-19(31)11-32-36)20-6-5-7-25(26(20)33-15)39-14-22-21(9-18(30)10-23(22)29)17(3)35-12-16(2)34(4)27(37)28(35)38/h5-11,13,16-17H,12,14H2,1-4H3/t16-,17?/m1/s1
• InChIKey: OIGYVOJGAADPRG-TZHYSIJRSA-N
• XLogP: 4.99
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?

The IUPAC name of (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione (CID 175200412) is (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione.

What is the SMILES notation for (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?

The canonical SMILES for (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N3C[C@@H](C)N(C)C(=O)C3=O)c2n1.

What is the InChIKey of (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?

The InChIKey is OIGYVOJGAADPRG-TZHYSIJRSA-N. The full InChI is InChI=1S/C28H26ClF2N5O3/c1-15-8-24(36-13-19(31)11-32-36)20-6-5-7-25(26(20)33-15)39-14-22-21(9-18(30)10-23(22)29)17(3)35-12-16(2)34(4)27(37)28(35)38/h5-11,13,16-17H,12,14H2,1-4H3/t16-,17?/m1/s1.

What are the key properties of (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione?

(5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione has a molecular weight of 554.00 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione is sourced from PubChem (CID 175200412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).