N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide

C25H23ClF3N5O3 — CID 154623230

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide (PubChem CID 154623230) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 534.94 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide
• PubChem CID: 154623230
• Molecular Formula: C25H23ClF3N5O3
• Molecular Weight: 534.94 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide
• SMILES: [2H][C@@](C)(NC(=O)COC(F)F)c1cc(F)cc(Cl)c1COc1cccc2c(-c3ncnn3C)cc(C)nc12
• InChI: InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m0/s1/i14D
• InChIKey: ZTCLCSCHTACERP-WTDRUJNCSA-N
• XLogP: 5.13
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide?

The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide (CID 154623230) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide.

What is the SMILES notation for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide?

The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide is [2H][C@@](C)(NC(=O)COC(F)F)c1cc(F)cc(Cl)c1COc1cccc2c(-c3ncnn3C)cc(C)nc12.

What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide?

The InChIKey is ZTCLCSCHTACERP-WTDRUJNCSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m0/s1/i14D.

What are the key properties of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide?

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide has a molecular weight of 534.94 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-1-deuterioethyl]-2-(difluoromethoxy)acetamide is sourced from PubChem (CID 154623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).