2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid

C100H79Cl2F10N9O13 — CID 146553063

IUPAC2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid
SMILESCOc1cnc2cccnc2c1C(=O)N(Cc1cc(CC(C)(C(=O)O)c2cccc(-c3ccc(CN(Cc4ccc(C(F)(F)F)o4)C(=O)c4c(C)c(C)nc5cccnc45)c(F)c3)c2)c(C(F)(F)F)o1)Cc1ccc(-c2cccc(C(C)(Cc3cc(CN(Cc4ccc(-c5cccc(C(C)(C)C(=O)O)c5)cc4Cl)C(=O)c4cc(C)nc5cccnc45)oc3C(F)(F)F)C(=O)O)c2)cc1Cl
InChIInChI=1S/C100H79Cl2F10N9O13/c1-53-35-73(84-78(117-53)22-13-32-113-84)89(122)119(47-62-27-24-59(41-74(62)101)56-15-9-18-67(36-56)95(4,5)92(125)126)51-71-39-65(87(133-71)99(107,108)109)44-96(6,93(127)128)68-19-10-16-57(37-68)60-25-28-63(75(102)42-60)48-120(91(124)83-80(131-8)46-116-77-21-12-33-114-85(77)83)52-72-40-66(88(134-72)100(110,111)112)45-97(7,94(129)130)69-20-11-17-58(38-69)61-26-29-64(76(103)43-61)49-121(50-70-30-31-81(132-70)98(104,105)106)90(123)82-54(2)55(3)118-79-23-14-34-115-86(79)82/h9-43,46H,44-45,47-52H2,1-8H3,(H,125,126)(H,127,128)(H,129,130)
InChIKeyQVCZVDGULQSFMK-UHFFFAOYSA-N
MW1875.67 g/mol
LogP22.79
Rot. Bonds29

About 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid

2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid (PubChem CID 146553063) has the molecular formula C100H79Cl2F10N9O13 and a molecular weight of 1875.67 g/mol. Its IUPAC name is 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid
PubChem CID146553063
Molecular FormulaC100H79Cl2F10N9O13
Molecular Weight1875.67 g/mol
Exact Mass1873.50
IUPAC Name2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid
SMILESCOc1cnc2cccnc2c1C(=O)N(Cc1cc(CC(C)(C(=O)O)c2cccc(-c3ccc(CN(Cc4ccc(C(F)(F)F)o4)C(=O)c4c(C)c(C)nc5cccnc45)c(F)c3)c2)c(C(F)(F)F)o1)Cc1ccc(-c2cccc(C(C)(Cc3cc(CN(Cc4ccc(-c5cccc(C(C)(C)C(=O)O)c5)cc4Cl)C(=O)c4cc(C)nc5cccnc45)oc3C(F)(F)F)C(=O)O)c2)cc1Cl
InChIInChI=1S/C100H79Cl2F10N9O13/c1-53-35-73(84-78(117-53)22-13-32-113-84)89(122)119(47-62-27-24-59(41-74(62)101)56-15-9-18-67(36-56)95(4,5)92(125)126)51-71-39-65(87(133-71)99(107,108)109)44-96(6,93(127)128)68-19-10-16-57(37-68)60-25-28-63(75(102)42-60)48-120(91(124)83-80(131-8)46-116-77-21-12-33-114-85(77)83)52-72-40-66(88(134-72)100(110,111)112)45-97(7,94(129)130)69-20-11-17-58(38-69)61-26-29-64(76(103)43-61)49-121(50-70-30-31-81(132-70)98(104,105)106)90(123)82-54(2)55(3)118-79-23-14-34-115-86(79)82/h9-43,46H,44-45,47-52H2,1-8H3,(H,125,126)(H,127,128)(H,129,130)
InChIKeyQVCZVDGULQSFMK-UHFFFAOYSA-N
XLogP22.79
TPSA298.82 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001875.67
LogP ≤ 522.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid (CID 146553063) is 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid is COc1cnc2cccnc2c1C(=O)N(Cc1cc(CC(C)(C(=O)O)c2cccc(-c3ccc(CN(Cc4ccc(C(F)(F)F)o4)C(=O)c4c(C)c(C)nc5cccnc45)c(F)c3)c2)c(C(F)(F)F)o1)Cc1ccc(-c2cccc(C(C)(Cc3cc(CN(Cc4ccc(-c5cccc(C(C)(C)C(=O)O)c5)cc4Cl)C(=O)c4cc(C)nc5cccnc45)oc3C(F)(F)F)C(=O)O)c2)cc1Cl.
What is the InChIKey of 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid?
The InChIKey is QVCZVDGULQSFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H79Cl2F10N9O13/c1-53-35-73(84-78(117-53)22-13-32-113-84)89(122)119(47-62-27-24-59(41-74(62)101)56-15-9-18-67(36-56)95(4,5)92(125)126)51-71-39-65(87(133-71)99(107,108)109)44-96(6,93(127)128)68-19-10-16-57(37-68)60-25-28-63(75(102)42-60)48-120(91(124)83-80(131-8)46-116-77-21-12-33-114-85(77)83)52-72-40-66(88(134-72)100(110,111)112)45-97(7,94(129)130)69-20-11-17-58(38-69)61-26-29-64(76(103)43-61)49-121(50-70-30-31-81(132-70)98(104,105)106)90(123)82-54(2)55(3)118-79-23-14-34-115-86(79)82/h9-43,46H,44-45,47-52H2,1-8H3,(H,125,126)(H,127,128)(H,129,130).
What are the key properties of 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid?
2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid has a molecular weight of 1875.67 g/mol, XLogP of 22.79, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[[4-[2-carboxy-2-[3-[4-[[(2,3-dimethyl-1,5-naphthyridine-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]-3-fluorophenyl]phenyl]propyl]-5-(trifluoromethyl)furan-2-yl]methyl-(3-methoxy-1,5-naphthyridine-4-carbonyl)amino]methyl]-3-chlorophenyl]phenyl]-3-[5-[[[4-[3-(2-carboxypropan-2-yl)phenyl]-2-chlorophenyl]methyl-(2-methyl-1,5-naphthyridine-4-carbonyl)amino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146553063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).