N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide

C25H21ClF4N4O4 — CID 138661841

About N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide

N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide (PubChem CID 138661841) has the molecular formula C25H21ClF4N4O4 and a molecular weight of 552.91 g/mol. Its IUPAC name is N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
• PubChem CID: 138661841
• Molecular Formula: C25H21ClF4N4O4
• Molecular Weight: 552.91 g/mol
• Exact Mass: 552.12
• IUPAC Name: N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
• SMILES: Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)COC(F)F)c2n1
• InChI: InChI=1S/C25H21ClF4N4O4/c1-13-5-21(34-9-15(28)8-31-34)16-3-2-4-22(24(16)32-13)37-11-18-17(6-14(27)7-19(18)26)20(10-35)33-23(36)12-38-25(29)30/h2-9,20,25,35H,10-12H2,1H3,(H,33,36)/t20-/m0/s1
• InChIKey: PJGPXSSCRICKCI-FQEVSTJZSA-N
• XLogP: 4.63
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.91
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?

The IUPAC name of N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide (CID 138661841) is N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide.

What is the SMILES notation for N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?

The canonical SMILES for N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](CO)NC(=O)COC(F)F)c2n1.

What is the InChIKey of N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?

The InChIKey is PJGPXSSCRICKCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21ClF4N4O4/c1-13-5-21(34-9-15(28)8-31-34)16-3-2-4-22(24(16)32-13)37-11-18-17(6-14(27)7-19(18)26)20(10-35)33-23(36)12-38-25(29)30/h2-9,20,25,35H,10-12H2,1H3,(H,33,36)/t20-/m0/s1.

What are the key properties of N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide?

N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide has a molecular weight of 552.91 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide is sourced from PubChem (CID 138661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).