methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C75H69F8N13O11 — CID 154965462

IUPACmethyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(N4C=CC(Cc5ccn6c(C[C@H]7CN(C(=O)OC)CCO7)c(-c7c(F)cc(N8CCC(Cc9ccn%10c(C[C@H]%11CN(C(=O)OC)CCO%11)c(-c%11c(F)cc(-c%12ccn(C(F)F)n%12)cc%11F)nc%10c9)C8=O)cc7F)nc6c5)C4=O)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C75H69F8N13O11/c1-40-5-11-93-58(34-48-37-88(17-20-105-48)73(99)102-2)68(84-61(93)23-40)65-53(78)30-46(31-54(65)79)91-14-8-44(70(91)97)25-42-7-13-95-60(36-50-39-90(19-22-107-50)75(101)104-4)69(86-63(95)27-42)66-55(80)32-47(33-56(66)81)92-15-9-43(71(92)98)24-41-6-12-94-59(35-49-38-89(18-21-106-49)74(100)103-3)67(85-62(94)26-41)64-51(76)28-45(29-52(64)77)57-10-16-96(87-57)72(82)83/h5-8,10-14,16,23,26-33,43-44,48-50,72H,9,15,17-22,24-25,34-39H2,1-4H3/t43?,44?,48-,49-,50-/m0/s1
InChIKeyVGQQVUAYSCXNBW-RXCBMEBPSA-N
MW1480.44 g/mol
LogP11.38
Rot. Bonds17

About methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 154965462) has the molecular formula C75H69F8N13O11 and a molecular weight of 1480.44 g/mol. Its IUPAC name is methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID154965462
Molecular FormulaC75H69F8N13O11
Molecular Weight1480.44 g/mol
Exact Mass1479.51
IUPAC Namemethyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(N4C=CC(Cc5ccn6c(C[C@H]7CN(C(=O)OC)CCO7)c(-c7c(F)cc(N8CCC(Cc9ccn%10c(C[C@H]%11CN(C(=O)OC)CCO%11)c(-c%11c(F)cc(-c%12ccn(C(F)F)n%12)cc%11F)nc%10c9)C8=O)cc7F)nc6c5)C4=O)cc3F)nc3cc(C)ccn23)C1
InChIInChI=1S/C75H69F8N13O11/c1-40-5-11-93-58(34-48-37-88(17-20-105-48)73(99)102-2)68(84-61(93)23-40)65-53(78)30-46(31-54(65)79)91-14-8-44(70(91)97)25-42-7-13-95-60(36-50-39-90(19-22-107-50)75(101)104-4)69(86-63(95)27-42)66-55(80)32-47(33-56(66)81)92-15-9-43(71(92)98)24-41-6-12-94-59(35-49-38-89(18-21-106-49)74(100)103-3)67(85-62(94)26-41)64-51(76)28-45(29-52(64)77)57-10-16-96(87-57)72(82)83/h5-8,10-14,16,23,26-33,43-44,48-50,72H,9,15,17-22,24-25,34-39H2,1-4H3/t43?,44?,48-,49-,50-/m0/s1
InChIKeyVGQQVUAYSCXNBW-RXCBMEBPSA-N
XLogP11.38
TPSA226.65 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.44
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 154965462) is methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(N4C=CC(Cc5ccn6c(C[C@H]7CN(C(=O)OC)CCO7)c(-c7c(F)cc(N8CCC(Cc9ccn%10c(C[C@H]%11CN(C(=O)OC)CCO%11)c(-c%11c(F)cc(-c%12ccn(C(F)F)n%12)cc%11F)nc%10c9)C8=O)cc7F)nc6c5)C4=O)cc3F)nc3cc(C)ccn23)C1.
What is the InChIKey of methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is VGQQVUAYSCXNBW-RXCBMEBPSA-N. The full InChI is InChI=1S/C75H69F8N13O11/c1-40-5-11-93-58(34-48-37-88(17-20-105-48)73(99)102-2)68(84-61(93)23-40)65-53(78)30-46(31-54(65)79)91-14-8-44(70(91)97)25-42-7-13-95-60(36-50-39-90(19-22-107-50)75(101)104-4)69(86-63(95)27-42)66-55(80)32-47(33-56(66)81)92-15-9-43(71(92)98)24-41-6-12-94-59(35-49-38-89(18-21-106-49)74(100)103-3)67(85-62(94)26-41)64-51(76)28-45(29-52(64)77)57-10-16-96(87-57)72(82)83/h5-8,10-14,16,23,26-33,43-44,48-50,72H,9,15,17-22,24-25,34-39H2,1-4H3/t43?,44?,48-,49-,50-/m0/s1.
What are the key properties of methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 1480.44 g/mol, XLogP of 11.38, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[7-[[1-[4-[7-[[1-[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-2-oxo-3H-pyrrol-3-yl]methyl]-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3,5-difluorophenyl]-2-oxopyrrolidin-3-yl]methyl]-2-[4-[1-(difluoromethyl)pyrazol-3-yl]-2,6-difluorophenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 154965462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).