methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate

C78H78F3N13O11 — CID 123373229

IUPACmethyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(CCc2cnc(Nc3ccc(N4CC(OC(=O)c5cc(CCc6cnc(Nc7ccc(N8CC(CCNC(=O)c9cc(CCc%10cnc(Nc%11ccc(N%12CCCCC%12=O)cc%11)nc%10)c(F)c(OC)c9)CCC8=O)cc7)nc6)c(F)c(OC)c5)CCC4=O)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C78H78F3N13O11/c1-101-64-36-54(33-51(70(64)79)12-8-48-39-83-76(84-40-48)89-57-15-21-60(22-16-57)92-32-6-5-7-67(92)95)73(98)82-31-30-47-11-28-68(96)93(45-47)61-23-17-58(18-24-61)90-77-87-43-50(44-88-77)10-14-53-35-56(38-66(103-3)72(53)81)75(100)105-63-27-29-69(97)94(46-63)62-25-19-59(20-26-62)91-78-85-41-49(42-86-78)9-13-52-34-55(74(99)104-4)37-65(102-2)71(52)80/h15-26,33-44,47,63H,5-14,27-32,45-46H2,1-4H3,(H,82,98)(H,83,84,89)(H,85,86,91)(H,87,88,90)
InChIKeySPHYDONIZMPNTJ-UHFFFAOYSA-N
MW1430.56 g/mol
LogP12.31
Rot. Bonds28

About methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate

methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate (PubChem CID 123373229) has the molecular formula C78H78F3N13O11 and a molecular weight of 1430.56 g/mol. Its IUPAC name is methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate
PubChem CID123373229
Molecular FormulaC78H78F3N13O11
Molecular Weight1430.56 g/mol
Exact Mass1429.59
IUPAC Namemethyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(CCc2cnc(Nc3ccc(N4CC(OC(=O)c5cc(CCc6cnc(Nc7ccc(N8CC(CCNC(=O)c9cc(CCc%10cnc(Nc%11ccc(N%12CCCCC%12=O)cc%11)nc%10)c(F)c(OC)c9)CCC8=O)cc7)nc6)c(F)c(OC)c5)CCC4=O)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C78H78F3N13O11/c1-101-64-36-54(33-51(70(64)79)12-8-48-39-83-76(84-40-48)89-57-15-21-60(22-16-57)92-32-6-5-7-67(92)95)73(98)82-31-30-47-11-28-68(96)93(45-47)61-23-17-58(18-24-61)90-77-87-43-50(44-88-77)10-14-53-35-56(38-66(103-3)72(53)81)75(100)105-63-27-29-69(97)94(46-63)62-25-19-59(20-26-62)91-78-85-41-49(42-86-78)9-13-52-34-55(74(99)104-4)37-65(102-2)71(52)80/h15-26,33-44,47,63H,5-14,27-32,45-46H2,1-4H3,(H,82,98)(H,83,84,89)(H,85,86,91)(H,87,88,90)
InChIKeySPHYDONIZMPNTJ-UHFFFAOYSA-N
XLogP12.31
TPSA283.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.56
LogP ≤ 512.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate 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

N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzamide
CID 59711989
Tert-butyl 4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylate
CID 70864279
4-fluoro-3-methoxy-N-methyl-5-[2-[2-(3-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
CID 85468814
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
3-[2-[2-[4-[(3R)-4-ethyl-3-methylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468985
N-cyclopropyl-3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxybenzamide
CID 85469032
4-fluoro-3-methoxy-N-methyl-5-(2-(2-((5-(morpholinomethyl)pyridin-2-yl)amino)pyrimidin-5-yl)ethyl)benzamide
CID 85469377
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide
CID 85469426
4-fluoro-3-methoxy-N-methyl-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzamide
CID 85469475
3-(2-(2-(4-((3R,5S)-3,5-dimethylpiperazin-1-yl)phenylamino)pyrimidin-5-yl)ethyl)-4-fluoro-5-methoxy-N-methylbenzamide
CID 85469543
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]amino]pyrimidin-5-yl]ethyl]benzamide
CID 86305152
Methyl 4-fluoro-3-methoxy-5-(2-(2-((4-(2-oxopiperidin-1-yl)phenyl)amino)pyrimidin-5-yl)ethyl)benzoate
CID 90419098

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate?
The IUPAC name of methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate (CID 123373229) is methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate?
The canonical SMILES for methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate is COC(=O)c1cc(CCc2cnc(Nc3ccc(N4CC(OC(=O)c5cc(CCc6cnc(Nc7ccc(N8CC(CCNC(=O)c9cc(CCc%10cnc(Nc%11ccc(N%12CCCCC%12=O)cc%11)nc%10)c(F)c(OC)c9)CCC8=O)cc7)nc6)c(F)c(OC)c5)CCC4=O)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate?
The InChIKey is SPHYDONIZMPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78F3N13O11/c1-101-64-36-54(33-51(70(64)79)12-8-48-39-83-76(84-40-48)89-57-15-21-60(22-16-57)92-32-6-5-7-67(92)95)73(98)82-31-30-47-11-28-68(96)93(45-47)61-23-17-58(18-24-61)90-77-87-43-50(44-88-77)10-14-53-35-56(38-66(103-3)72(53)81)75(100)105-63-27-29-69(97)94(46-63)62-25-19-59(20-26-62)91-78-85-41-49(42-86-78)9-13-52-34-55(74(99)104-4)37-65(102-2)71(52)80/h15-26,33-44,47,63H,5-14,27-32,45-46H2,1-4H3,(H,82,98)(H,83,84,89)(H,85,86,91)(H,87,88,90).
What are the key properties of methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate?
methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate has a molecular weight of 1430.56 g/mol, XLogP of 12.31, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[2-[2-[4-[5-[4-fluoro-3-[2-[2-[4-[5-[2-[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]ethyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate is sourced from PubChem (CID 123373229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).