5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one

C96H63F5N18O12 — CID 123994076

IUPAC5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one
SMILESCOc1cnc(-c2ccnc(OC)c2-c2cc[nH]c(=O)c2-c2ccc(=O)[nH]c2-c2c(O)ccnc2-c2nccc(-c3nc(-c4ncccc4O)ccc3-c3ccc(=O)[nH]c3)c2O)c(-c2nccc(OC)c2-c2ccnc(OC)c2-c2nc(OC)ccc2-c2ccc(OC)nc2-c2nccc(-c3c(-c4nc(F)ccc4-c4ncc(F)cc4-c4ccc(F)nc4)ccnc3F)c2F)c1
InChIInChI=1S/C96H63F5N18O12/c1-126-49-41-62(80(114-45-49)58-27-37-109-95(130-5)75(58)53-23-35-108-94(125)74(53)56-13-20-70(123)117-86(56)78-64(120)29-38-104-89(78)91-92(124)60(28-33-106-91)82-50(46-10-19-69(122)112-43-46)11-16-63(115-82)88-65(121)8-7-31-102-88)84-76(66(127-2)30-39-103-84)54-24-36-110-96(131-6)77(54)85-51(14-21-71(118-85)128-3)52-15-22-72(129-4)119-87(52)90-79(100)55(25-32-105-90)73-57(26-34-107-93(73)101)83-59(12-18-68(99)116-83)81-61(40-48(97)44-113-81)47-9-17-67(98)111-42-47/h7-45,121,124H,1-6H3,(H,104,120)(H,108,125)(H,112,122)(H,117,123)
InChIKeySNAFENUJEILXLX-UHFFFAOYSA-N
MW1755.66 g/mol
LogP16.88
Rot. Bonds23

About 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one

5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one (PubChem CID 123994076) has the molecular formula C96H63F5N18O12 and a molecular weight of 1755.66 g/mol. Its IUPAC name is 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one
PubChem CID123994076
Molecular FormulaC96H63F5N18O12
Molecular Weight1755.66 g/mol
Exact Mass1754.48
IUPAC Name5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one
SMILESCOc1cnc(-c2ccnc(OC)c2-c2cc[nH]c(=O)c2-c2ccc(=O)[nH]c2-c2c(O)ccnc2-c2nccc(-c3nc(-c4ncccc4O)ccc3-c3ccc(=O)[nH]c3)c2O)c(-c2nccc(OC)c2-c2ccnc(OC)c2-c2nc(OC)ccc2-c2ccc(OC)nc2-c2nccc(-c3c(-c4nc(F)ccc4-c4ncc(F)cc4-c4ccc(F)nc4)ccnc3F)c2F)c1
InChIInChI=1S/C96H63F5N18O12/c1-126-49-41-62(80(114-45-49)58-27-37-109-95(130-5)75(58)53-23-35-108-94(125)74(53)56-13-20-70(123)117-86(56)78-64(120)29-38-104-89(78)91-92(124)60(28-33-106-91)82-50(46-10-19-69(122)112-43-46)11-16-63(115-82)88-65(121)8-7-31-102-88)84-76(66(127-2)30-39-103-84)54-24-36-110-96(131-6)77(54)85-51(14-21-71(118-85)128-3)52-15-22-72(129-4)119-87(52)90-79(100)55(25-32-105-90)73-57(26-34-107-93(73)101)83-59(12-18-68(99)116-83)81-61(40-48(97)44-113-81)47-9-17-67(98)111-42-47/h7-45,121,124H,1-6H3,(H,104,120)(H,108,125)(H,112,122)(H,117,123)
InChIKeySNAFENUJEILXLX-UHFFFAOYSA-N
XLogP16.88
TPSA408.00 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms131
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001755.66
LogP ≤ 516.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one (CID 123994076) is 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one is COc1cnc(-c2ccnc(OC)c2-c2cc[nH]c(=O)c2-c2ccc(=O)[nH]c2-c2c(O)ccnc2-c2nccc(-c3nc(-c4ncccc4O)ccc3-c3ccc(=O)[nH]c3)c2O)c(-c2nccc(OC)c2-c2ccnc(OC)c2-c2nc(OC)ccc2-c2ccc(OC)nc2-c2nccc(-c3c(-c4nc(F)ccc4-c4ncc(F)cc4-c4ccc(F)nc4)ccnc3F)c2F)c1.
What is the InChIKey of 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one?
The InChIKey is SNAFENUJEILXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H63F5N18O12/c1-126-49-41-62(80(114-45-49)58-27-37-109-95(130-5)75(58)53-23-35-108-94(125)74(53)56-13-20-70(123)117-86(56)78-64(120)29-38-104-89(78)91-92(124)60(28-33-106-91)82-50(46-10-19-69(122)112-43-46)11-16-63(115-82)88-65(121)8-7-31-102-88)84-76(66(127-2)30-39-103-84)54-24-36-110-96(131-6)77(54)85-51(14-21-71(118-85)128-3)52-15-22-72(129-4)119-87(52)90-79(100)55(25-32-105-90)73-57(26-34-107-93(73)101)83-59(12-18-68(99)116-83)81-61(40-48(97)44-113-81)47-9-17-67(98)111-42-47/h7-45,121,124H,1-6H3,(H,104,120)(H,108,125)(H,112,122)(H,117,123).
What are the key properties of 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one?
5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one has a molecular weight of 1755.66 g/mol, XLogP of 16.88, 23 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-[3-[3-[3-[2-[3-fluoro-4-[2-fluoro-4-[6-fluoro-3-[5-fluoro-3-(6-fluoro-3-pyridinyl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-2-pyridinyl]-6-methoxy-3-pyridinyl]-6-methoxy-2-pyridinyl]-2-methoxy-4-pyridinyl]-4-methoxy-2-pyridinyl]-5-methoxy-2-pyridinyl]-2-methoxy-3-pyridinyl]-2-oxo-1H-pyridin-3-yl]-6-[4-hydroxy-2-[3-hydroxy-4-[6-(3-hydroxy-2-pyridinyl)-3-(6-oxo-1H-pyridin-3-yl)-2-pyridinyl]-2-pyridinyl]-3-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 123994076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).