(2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C62H73FN12O5S — CID 168999598

About (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168999598) has the molecular formula C62H73FN12O5S and a molecular weight of 1117.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 168999598
• Molecular Formula: C62H73FN12O5S
• Molecular Weight: 1117.41 g/mol
• Exact Mass: 1116.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(N6CCC(CC7CN(c8cc([C@@H](C(=O)N9C[C@H](O)C[C@H]9C(=O)N[C@@H](C)c9ccc(-c%10scnc%10C)cc9)C(C)C)on8)C7)CC6)C5)nc4c3F)c12
• InChI: InChI=1S/C62H73FN12O5S/c1-6-39-8-7-9-42-21-46(76)22-48(54(39)42)56-55(63)57-49(25-64-56)59(73-28-43-14-15-44(29-73)67-43)69-62(68-57)74-30-45(31-74)71-18-16-37(17-19-71)20-38-26-72(27-38)52-24-51(80-70-52)53(34(2)3)61(79)75-32-47(77)23-50(75)60(78)66-35(4)40-10-12-41(13-11-40)58-36(5)65-33-81-58/h7-13,21-22,24-25,33-35,37-38,43-45,47,50,53,67,76-77H,6,14-20,23,26-32H2,1-5H3,(H,66,78)/t35-,43?,44?,47+,50-,53-/m0/s1
• InChIKey: JHYFUAOHCHILBX-NRGLRCRQSA-N
• XLogP: 8.62
• TPSA: 192.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.41
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168999598) is (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(N6CCC(CC7CN(c8cc([C@@H](C(=O)N9C[C@H](O)C[C@H]9C(=O)N[C@@H](C)c9ccc(-c%10scnc%10C)cc9)C(C)C)on8)C7)CC6)C5)nc4c3F)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JHYFUAOHCHILBX-NRGLRCRQSA-N. The full InChI is InChI=1S/C62H73FN12O5S/c1-6-39-8-7-9-42-21-46(76)22-48(54(39)42)56-55(63)57-49(25-64-56)59(73-28-43-14-15-44(29-73)67-43)69-62(68-57)74-30-45(31-74)71-18-16-37(17-19-71)20-38-26-72(27-38)52-24-51(80-70-52)53(34(2)3)61(79)75-32-47(77)23-50(75)60(78)66-35(4)40-10-12-41(13-11-40)58-36(5)65-33-81-58/h7-13,21-22,24-25,33-35,37-38,43-45,47,50,53,67,76-77H,6,14-20,23,26-32H2,1-5H3,(H,66,78)/t35-,43?,44?,47+,50-,53-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1117.41 g/mol, XLogP of 8.62, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[3-[[1-[1-[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]azetidin-3-yl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168999598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).