1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H73FN12O5 — CID 170052681

About 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170052681) has the molecular formula C61H73FN12O5 and a molecular weight of 1073.33 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170052681
• Molecular Formula: C61H73FN12O5
• Molecular Weight: 1073.33 g/mol
• Exact Mass: 1072.58
• IUPAC Name: 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc([C@@H](C(=O)N8CCCC8C(=O)NC(C)c8ccc(-c9ccnn9C)cc8)C(C)C)on7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C61H73FN12O5/c1-6-40-9-7-10-43-28-46(75)29-47(54(40)43)56-55(62)57-48(31-63-56)58(73-34-44-16-17-45(35-73)66-44)68-61(67-57)78-26-25-71-23-19-38(20-24-71)27-39-32-72(33-39)52-30-51(79-69-52)53(36(2)3)60(77)74-22-8-11-50(74)59(76)65-37(4)41-12-14-42(15-13-41)49-18-21-64-70(49)5/h7,9-10,12-15,18,21,28-31,36-39,44-45,50,53,66,75H,6,8,11,16-17,19-20,22-27,32-35H2,1-5H3,(H,65,76)/t37?,44?,45?,50?,53-/m0/s1
• InChIKey: OMMZAOHJVGBTJL-KEWDZHHRSA-N
• XLogP: 8.81
• TPSA: 183.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.33
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170052681) is 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc([C@@H](C(=O)N8CCCC8C(=O)NC(C)c8ccc(-c9ccnn9C)cc8)C(C)C)on7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is OMMZAOHJVGBTJL-KEWDZHHRSA-N. The full InChI is InChI=1S/C61H73FN12O5/c1-6-40-9-7-10-43-28-46(75)29-47(54(40)43)56-55(62)57-48(31-63-56)58(73-34-44-16-17-45(35-73)66-44)68-61(67-57)78-26-25-71-23-19-38(20-24-71)27-39-32-72(33-39)52-30-51(79-69-52)53(36(2)3)60(77)74-22-8-11-50(74)59(76)65-37(4)41-12-14-42(15-13-41)49-18-21-64-70(49)5/h7,9-10,12-15,18,21,28-31,36-39,44-45,50,53,66,75H,6,8,11,16-17,19-20,22-27,32-35H2,1-5H3,(H,65,76)/t37?,44?,45?,50?,53-/m0/s1.

What are the key properties of 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1073.33 g/mol, XLogP of 8.81, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170052681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).