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

C80H80F3N13O11 — CID 163509355

IUPACmethyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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(N4C[C@H](OC(=O)c5cc(CCc6cnc(Nc7ccc(N8CC(C9C[C@@H]9CNC(=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/C80H80F3N13O11/c1-103-66-35-54(31-50(72(66)81)11-8-47-38-85-78(86-39-47)91-58-15-21-61(22-16-58)94-30-6-5-7-69(94)97)75(100)84-44-57-34-65(57)53-14-28-70(98)95(45-53)62-23-17-59(18-24-62)92-79-89-42-49(43-90-79)10-13-52-33-56(37-68(105-3)74(52)83)77(102)107-64-27-29-71(99)96(46-64)63-25-19-60(20-26-63)93-80-87-40-48(41-88-80)9-12-51-32-55(76(101)106-4)36-67(104-2)73(51)82/h15-26,31-33,35-43,53,57,64-65H,5-14,27-30,34,44-46H2,1-4H3,(H,84,100)(H,85,86,91)(H,87,88,93)(H,89,90,92)/t53?,57-,64-,65?/m1/s1
InChIKeyDBITYMVQJFWSGG-KTYQFTDLSA-N
MW1456.59 g/mol
LogP12.55
Rot. Bonds28

About methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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 163509355) has the molecular formula C80H80F3N13O11 and a molecular weight of 1456.59 g/mol. Its IUPAC name is methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate
PubChem CID163509355
Molecular FormulaC80H80F3N13O11
Molecular Weight1456.59 g/mol
Exact Mass1455.61
IUPAC Namemethyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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(N4C[C@H](OC(=O)c5cc(CCc6cnc(Nc7ccc(N8CC(C9C[C@@H]9CNC(=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/C80H80F3N13O11/c1-103-66-35-54(31-50(72(66)81)11-8-47-38-85-78(86-39-47)91-58-15-21-61(22-16-58)94-30-6-5-7-69(94)97)75(100)84-44-57-34-65(57)53-14-28-70(98)95(45-53)62-23-17-59(18-24-62)92-79-89-42-49(43-90-79)10-13-52-33-56(37-68(105-3)74(52)83)77(102)107-64-27-29-71(99)96(46-64)63-25-19-60(20-26-63)93-80-87-40-48(41-88-80)9-12-51-32-55(76(101)106-4)36-67(104-2)73(51)82/h15-26,31-33,35-43,53,57,64-65H,5-14,27-30,34,44-46H2,1-4H3,(H,84,100)(H,85,86,91)(H,87,88,93)(H,89,90,92)/t53?,57-,64-,65?/m1/s1
InChIKeyDBITYMVQJFWSGG-KTYQFTDLSA-N
XLogP12.55
TPSA283.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.59
LogP ≤ 512.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoyl]oxy-2-oxopiperidin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoate (CID 163509355) is methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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(N4C[C@H](OC(=O)c5cc(CCc6cnc(Nc7ccc(N8CC(C9C[C@@H]9CNC(=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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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 DBITYMVQJFWSGG-KTYQFTDLSA-N. The full InChI is InChI=1S/C80H80F3N13O11/c1-103-66-35-54(31-50(72(66)81)11-8-47-38-85-78(86-39-47)91-58-15-21-61(22-16-58)94-30-6-5-7-69(94)97)75(100)84-44-57-34-65(57)53-14-28-70(98)95(45-53)62-23-17-59(18-24-62)92-79-89-42-49(43-90-79)10-13-52-33-56(37-68(105-3)74(52)83)77(102)107-64-27-29-71(99)96(46-64)63-25-19-60(20-26-63)93-80-87-40-48(41-88-80)9-12-51-32-55(76(101)106-4)36-67(104-2)73(51)82/h15-26,31-33,35-43,53,57,64-65H,5-14,27-30,34,44-46H2,1-4H3,(H,84,100)(H,85,86,91)(H,87,88,93)(H,89,90,92)/t53?,57-,64-,65?/m1/s1.
What are the key properties of methyl 4-fluoro-3-[2-[2-[4-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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 1456.59 g/mol, XLogP of 12.55, 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-[(5R)-5-[4-fluoro-3-[2-[2-[4-[5-[(2S)-2-[[[4-fluoro-3-methoxy-5-[2-[2-[4-(2-oxopiperidin-1-yl)anilino]pyrimidin-5-yl]ethyl]benzoyl]amino]methyl]cyclopropyl]-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 163509355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).