2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C49H47F5N4O8 — CID 44530263

About 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44530263) has the molecular formula C49H47F5N4O8 and a molecular weight of 914.92 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 44530263
• Molecular Formula: C49H47F5N4O8
• Molecular Weight: 914.92 g/mol
• Exact Mass: 914.33
• IUPAC Name: 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CC1CCCN1Cc1ccc(-c2ccc3c(=O)cc(CCc4cccc(F)c4F)n(CC(=O)N(C)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3n2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C45H41F5N4O2.C4H6O6/c1-29-5-4-24-53(29)27-31-10-14-34(15-11-31)40-23-22-38-41(55)25-37(21-18-35-6-3-7-39(46)43(35)47)54(44(38)51-40)28-42(56)52(2)26-30-8-12-32(13-9-30)33-16-19-36(20-17-33)45(48,49)50;5-1(3(7)8)2(6)4(9)10/h3,6-17,19-20,22-23,25,29H,4-5,18,21,24,26-28H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: OOTDYPPWNNEUSE-LREBCSMRSA-N
• XLogP: 7.33
• TPSA: 173.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.92
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44530263) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC1CCCN1Cc1ccc(-c2ccc3c(=O)cc(CCc4cccc(F)c4F)n(CC(=O)N(C)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3n2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is OOTDYPPWNNEUSE-LREBCSMRSA-N. The full InChI is InChI=1S/C45H41F5N4O2.C4H6O6/c1-29-5-4-24-53(29)27-31-10-14-34(15-11-31)40-23-22-38-41(55)25-37(21-18-35-6-3-7-39(46)43(35)47)54(44(38)51-40)28-42(56)52(2)26-30-8-12-32(13-9-30)33-16-19-36(20-17-33)45(48,49)50;5-1(3(7)8)2(6)4(9)10/h3,6-17,19-20,22-23,25,29H,4-5,18,21,24,26-28H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 914.92 g/mol, XLogP of 7.33, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2,3-difluorophenyl)ethyl]-7-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-oxo-1,8-naphthyridin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44530263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).