(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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide

C62H71F2N10O7+ — CID 166535235

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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide (PubChem CID 166535235) has the molecular formula C62H71F2N10O7+ and a molecular weight of 1106.31 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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide
• PubChem CID: 166535235
• Molecular Formula: C62H71F2N10O7+
• Molecular Weight: 1106.31 g/mol
• Exact Mass: 1105.55
• 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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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(C)ccnc7C)cc6)C[C@@H](O)C5)C(C)(C)C)nc4c3F)c12
• InChI: InChI=1S/C62H70F2N10O7/c1-8-46-49(63)19-16-40-27-44(75)28-47(53(40)46)55-54(64)56-48(30-66-55)58(73-31-41-17-18-42(32-73)68-41)71-61(70-56)81-34-43-11-9-23-72(43)24-10-25-80-26-21-51(77)69-57(62(5,6)7)60(79)74-33-45(76)29-50(74)59(78)67-36(3)38-12-14-39(15-13-38)52-35(2)20-22-65-37(52)4/h1,12-16,19-20,22,27-28,30,36,41-43,45,57,68,76H,9-11,17-18,21,23-26,29,31-34H2,2-7H3,(H2-,67,69,75,77,78)/p+1/t36-,41?,42?,43-,45+,57+/m0/s1
• InChIKey: OXTBYIYOQMEICX-YMVSGXKRSA-O
• XLogP: 7.22
• TPSA: 207.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.31
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide (CID 166535235) 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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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(C)ccnc7C)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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide?

The InChIKey is OXTBYIYOQMEICX-YMVSGXKRSA-O. The full InChI is InChI=1S/C62H70F2N10O7/c1-8-46-49(63)19-16-40-27-44(75)28-47(53(40)46)55-54(64)56-48(30-66-55)58(73-31-41-17-18-42(32-73)68-41)71-61(70-56)81-34-43-11-9-23-72(43)24-10-25-80-26-21-51(77)69-57(62(5,6)7)60(79)74-33-45(76)29-50(74)59(78)67-36(3)38-12-14-39(15-13-38)52-35(2)20-22-65-37(52)4/h1,12-16,19-20,22,27-28,30,36,41-43,45,57,68,76H,9-11,17-18,21,23-26,29,31-34H2,2-7H3,(H2-,67,69,75,77,78)/p+1/t36-,41?,42?,43-,45+,57+/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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide has a molecular weight of 1106.31 g/mol, XLogP of 7.22, 18 rotatable bonds, 5 hydrogen bond donors, and 14 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]-N-[(1S)-1-[4-(2,4-dimethyl-3-pyridinyl)phenyl]ethyl]-3-hydroxy-3,4-dihydro-2H-pyrrol-1-ium-5-carboxamide is sourced from PubChem (CID 166535235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).