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

C42H41F5N4O8 — CID 44536162

IUPAC2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21)N(CCN1CCCC1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C38H35F5N4O2.C4H6O6/c39-33-7-3-5-29(36(33)40)14-17-31-23-34(48)32-6-4-18-44-37(32)47(31)25-35(49)46(22-21-45-19-1-2-20-45)24-26-8-10-27(11-9-26)28-12-15-30(16-13-28)38(41,42)43;5-1(3(7)8)2(6)4(9)10/h3-13,15-16,18,23H,1-2,14,17,19-22,24-25H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVNQILEKSPSIFQT-LREBCSMRSA-N
MW824.80 g/mol
LogP5.15
Rot. Bonds14

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

2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 44536162) has the molecular formula C42H41F5N4O8 and a molecular weight of 824.80 g/mol. Its IUPAC name is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID44536162
Molecular FormulaC42H41F5N4O8
Molecular Weight824.80 g/mol
Exact Mass824.28
IUPAC Name2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESO=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21)N(CCN1CCCC1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C38H35F5N4O2.C4H6O6/c39-33-7-3-5-29(36(33)40)14-17-31-23-34(48)32-6-4-18-44-37(32)47(31)25-35(49)46(22-21-45-19-1-2-20-45)24-26-8-10-27(11-9-26)28-12-15-30(16-13-28)38(41,42)43;5-1(3(7)8)2(6)4(9)10/h3-13,15-16,18,23H,1-2,14,17,19-22,24-25H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVNQILEKSPSIFQT-LREBCSMRSA-N
XLogP5.15
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.80
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-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]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 44536162) is 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-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]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-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]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is O=C(Cn1c(CCc2cccc(F)c2F)cc(=O)c2cccnc21)N(CCN1CCCC1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)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]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is VNQILEKSPSIFQT-LREBCSMRSA-N. The full InChI is InChI=1S/C38H35F5N4O2.C4H6O6/c39-33-7-3-5-29(36(33)40)14-17-31-23-34(48)32-6-4-18-44-37(32)47(31)25-35(49)46(22-21-45-19-1-2-20-45)24-26-8-10-27(11-9-26)28-12-15-30(16-13-28)38(41,42)43;5-1(3(7)8)2(6)4(9)10/h3-13,15-16,18,23H,1-2,14,17,19-22,24-25H2;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]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 824.80 g/mol, XLogP of 5.15, 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]-4-oxo-1,8-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44536162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).