(3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide

C61H63F7N9O7+ — CID 166536279

About (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide

(3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide (PubChem CID 166536279) has the molecular formula C61H63F7N9O7+ and a molecular weight of 1167.22 g/mol. Its IUPAC name is (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide
• PubChem CID: 166536279
• Molecular Formula: C61H63F7N9O7+
• Molecular Weight: 1167.22 g/mol
• Exact Mass: 1166.47
• IUPAC Name: (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)[N+]5=C(C(=O)N[C@@H](C)c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6)C[C@@H](O)C5)C(C)(C)C)nc4c3F)c12
• InChI: InChI=1S/C61H62F7N9O7/c1-6-40-43(62)17-14-34-23-38(78)24-41(46(34)40)54-53(68)55-42(26-69-54)57(76-27-35-15-16-36(28-76)71-35)74-60(73-55)84-30-37-9-7-19-75(37)20-8-21-83-22-18-45(80)72-56(61(3,4)5)59(82)77-29-39(79)25-44(77)58(81)70-31(2)32-10-12-33(13-11-32)47-48(63)50(65)52(67)51(66)49(47)64/h1,10-14,17,23-24,26,31,35-37,39,56,71,79H,7-9,15-16,18-22,25,27-30H2,2-5H3,(H2-,70,72,78,80,81)/p+1/t31-,35?,36?,37-,39+,56+/m0/s1
• InChIKey: WWDGFVTWTYWAMR-CRTRTXIKSA-O
• XLogP: 7.91
• TPSA: 194.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.22
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide?

The IUPAC name of (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide (CID 166536279) is (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide.

What is the SMILES notation for (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide?

The canonical SMILES for (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCOCCC(=O)N[C@H](C(=O)[N+]5=C(C(=O)N[C@@H](C)c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6)C[C@@H](O)C5)C(C)(C)C)nc4c3F)c12.

What is the InChIKey of (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide?

The InChIKey is WWDGFVTWTYWAMR-CRTRTXIKSA-O. The full InChI is InChI=1S/C61H62F7N9O7/c1-6-40-43(62)17-14-34-23-38(78)24-41(46(34)40)54-53(68)55-42(26-69-54)57(76-27-35-15-16-36(28-76)71-35)74-60(73-55)84-30-37-9-7-19-75(37)20-8-21-83-22-18-45(80)72-56(61(3,4)5)59(82)77-29-39(79)25-44(77)58(81)70-31(2)32-10-12-33(13-11-32)47-48(63)50(65)52(67)51(66)49(47)64/h1,10-14,17,23-24,26,31,35-37,39,56,71,79H,7-9,15-16,18-22,25,27-30H2,2-5H3,(H2-,70,72,78,80,81)/p+1/t31-,35?,36?,37-,39+,56+/m0/s1.

What are the key properties of (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide?

(3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide has a molecular weight of 1167.22 g/mol, XLogP of 7.91, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(2S)-2-[3-[3-[(2S)-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]oxymethyl]pyrrolidin-1-yl]propoxy]propanoylamino]-3,3-dimethylbutanoyl]-3-hydroxy-N-[(1S)-1-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]ethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide is sourced from PubChem (CID 166536279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).