(2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C64H63F3N10O8 — CID 170955375

About (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955375) has the molecular formula C64H63F3N10O8 and a molecular weight of 1157.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 170955375
• Molecular Formula: C64H63F3N10O8
• Molecular Weight: 1157.26 g/mol
• Exact Mass: 1156.48
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCCC5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6c(F)cccc6F)cc5)C(C)C)nn4)cc3)c12
• InChI: InChI=1S/C64H63F3N10O8/c1-4-46-49(65)20-19-40-25-43(79)26-47(55(40)46)57-60(58-48(29-69-57)61(75-30-41-7-5-8-42(75)28-68-41)72-64(71-58)85-45-21-23-83-24-22-45)84-34-36-11-13-37(14-12-36)52-32-77(74-73-52)59(35(2)3)63(82)76-31-44(80)27-54(76)62(81)70-53(33-78)38-15-17-39(18-16-38)56-50(66)9-6-10-51(56)67/h1,6,9-20,25-26,29,32,35,41-42,44-45,53-54,59,68,78-80H,5,7-8,21-24,27-28,30-31,33-34H2,2-3H3,(H,70,81)/t41?,42?,44-,53+,54+,59+/m1/s1
• InChIKey: PESHJNJRXOBBOY-STFANXDBSA-N
• XLogP: 8.35
• TPSA: 222.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.26
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955375) is (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCCC5CN6)nc(OC5CCOCC5)nc4c3OCc3ccc(-c4cn([C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](CO)c5ccc(-c6c(F)cccc6F)cc5)C(C)C)nn4)cc3)c12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is PESHJNJRXOBBOY-STFANXDBSA-N. The full InChI is InChI=1S/C64H63F3N10O8/c1-4-46-49(65)20-19-40-25-43(79)26-47(55(40)46)57-60(58-48(29-69-57)61(75-30-41-7-5-8-42(75)28-68-41)72-64(71-58)85-45-21-23-83-24-22-45)84-34-36-11-13-37(14-12-36)52-32-77(74-73-52)59(35(2)3)63(82)76-31-44(80)27-54(76)62(81)70-53(33-78)38-15-17-39(18-16-38)56-50(66)9-6-10-51(56)67/h1,6,9-20,25-26,29,32,35,41-42,44-45,53-54,59,68,78-80H,5,7-8,21-24,27-28,30-31,33-34H2,2-3H3,(H,70,81)/t41?,42?,44-,53+,54+,59+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1157.26 g/mol, XLogP of 8.35, 16 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-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-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-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).