1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H61F4N9O6 — CID 166535425

IUPAC1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12
InChIInChI=1S/C60H61F4N9O6/c1-5-42-45(61)18-15-38-26-41(74)27-43(52(38)42)55-54(64)56-44(29-65-55)57(72-30-39-16-17-40(31-72)67-39)69-60(68-56)77-25-24-71-22-19-35(20-23-71)32-78-50-28-49(79-70-50)51(33(2)3)59(76)73-21-7-10-48(73)58(75)66-34(4)36-11-13-37(14-12-36)53-46(62)8-6-9-47(53)63/h1,6,8-9,11-15,18,26-29,33-35,39-40,48,51,67,74H,7,10,16-17,19-25,30-32H2,2-4H3,(H,66,75)
InChIKeyHXBQFIJUDFVFPY-UHFFFAOYSA-N
MW1080.20 g/mol
LogP9.46
Rot. Bonds16

About 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166535425) has the molecular formula C60H61F4N9O6 and a molecular weight of 1080.20 g/mol. Its IUPAC name is 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID166535425
Molecular FormulaC60H61F4N9O6
Molecular Weight1080.20 g/mol
Exact Mass1079.47
IUPAC Name1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12
InChIInChI=1S/C60H61F4N9O6/c1-5-42-45(61)18-15-38-26-41(74)27-43(52(38)42)55-54(64)56-44(29-65-55)57(72-30-39-16-17-40(31-72)67-39)69-60(68-56)77-25-24-71-22-19-35(20-23-71)32-78-50-28-49(79-70-50)51(33(2)3)59(76)73-21-7-10-48(73)58(75)66-34(4)36-11-13-37(14-12-36)53-46(62)8-6-9-47(53)63/h1,6,8-9,11-15,18,26-29,33-35,39-40,48,51,67,74H,7,10,16-17,19-25,30-32H2,2-4H3,(H,66,75)
InChIKeyHXBQFIJUDFVFPY-UHFFFAOYSA-N
XLogP9.46
TPSA171.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001080.20
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166535425) is 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(COc6cc(C(C(=O)N7CCCC7C(=O)NC(C)c7ccc(-c8c(F)cccc8F)cc7)C(C)C)on6)CC5)nc4c3F)c12.
What is the InChIKey of 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HXBQFIJUDFVFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61F4N9O6/c1-5-42-45(61)18-15-38-26-41(74)27-43(52(38)42)55-54(64)56-44(29-65-55)57(72-30-39-16-17-40(31-72)67-39)69-60(68-56)77-25-24-71-22-19-35(20-23-71)32-78-50-28-49(79-70-50)51(33(2)3)59(76)73-21-7-10-48(73)58(75)66-34(4)36-11-13-37(14-12-36)53-46(62)8-6-9-47(53)63/h1,6,8-9,11-15,18,26-29,33-35,39-40,48,51,67,74H,7,10,16-17,19-25,30-32H2,2-4H3,(H,66,75).
What are the key properties of 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1080.20 g/mol, XLogP of 9.46, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166535425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).