(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C62H64F2N10O8 — CID 170955859

About (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955859) has the molecular formula C62H64F2N10O8 and a molecular weight of 1115.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955859
• Molecular Formula: C62H64F2N10O8
• Molecular Weight: 1115.25 g/mol
• Exact Mass: 1114.49
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c12
• InChI: InChI=1S/C62H64F2N10O8/c1-4-45-50(64)18-17-39-23-42(76)25-47(54(39)45)55-58(56-48(28-66-55)59(72-29-40-24-41(72)27-65-40)69-62(68-56)82-44-19-21-80-22-20-44)81-33-35-9-11-37(12-10-35)51-31-74(71-70-51)57(34(2)3)61(79)73-30-43(77)26-53(73)60(78)67-52(32-75)38-15-13-36(14-16-38)46-7-5-6-8-49(46)63/h5-18,23,25,28,31,34,40-41,43-44,52-53,57,65,75-77H,4,19-22,24,26-27,29-30,32-33H2,1-3H3,(H,67,78)/t40-,41-,43+,52-,53-,57-/m0/s1
• InChIKey: RPFSBRMBQVMRJC-GOOUIQEDSA-N
• XLogP: 8.01
• TPSA: 222.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.25
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955859) is (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6ccccc6F)cc5)C(C)C)nn4)cc3)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is RPFSBRMBQVMRJC-GOOUIQEDSA-N. The full InChI is InChI=1S/C62H64F2N10O8/c1-4-45-50(64)18-17-39-23-42(76)25-47(54(39)45)55-58(56-48(28-66-55)59(72-29-40-24-41(72)27-65-40)69-62(68-56)82-44-19-21-80-22-20-44)81-33-35-9-11-37(12-10-35)51-31-74(71-70-51)57(34(2)3)61(79)73-30-43(77)26-53(73)60(78)67-52(32-75)38-15-13-36(14-16-38)46-7-5-6-8-49(46)63/h5-18,23,25,28,31,34,40-41,43-44,52-53,57,65,75-77H,4,19-22,24,26-27,29-30,32-33H2,1-3H3,(H,67,78)/t40-,41-,43+,52-,53-,57-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1115.25 g/mol, XLogP of 8.01, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).