azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol

C41H42F2N6O8 — CID 160782921

IUPACazane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol
SMILESCCOC(=O)c1cccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)n1.CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3cccc(C(N)=O)n3)c2)C1=O.CO.N
InChIInChI=1S/C21H19FN2O4.C19H16FN3O3.CH4O.H3N/c1-3-28-19(25)18-6-4-5-17(23-18)15-13-14(7-8-16(15)22)9-10-21(27)11-12-24(2)20(21)26;1-23-10-9-19(26,18(23)25)8-7-12-5-6-14(20)13(11-12)15-3-2-4-16(22-15)17(21)24;1-2;/h4-8,13,27H,3,11-12H2,1-2H3;2-6,11,26H,9-10H2,1H3,(H2,21,24);2H,1H3;1H3/t21-;19-;;/m00../s1
InChIKeySOKAIKPYGFXDEK-PCDIMWRUSA-N
MW784.82 g/mol
LogP2.71
Rot. Bonds5

About azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol

azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol (PubChem CID 160782921) has the molecular formula C41H42F2N6O8 and a molecular weight of 784.82 g/mol. Its IUPAC name is azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol.

Molecular Properties

Compound Nameazane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol
PubChem CID160782921
Molecular FormulaC41H42F2N6O8
Molecular Weight784.82 g/mol
Exact Mass784.30
IUPAC Nameazane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol
SMILESCCOC(=O)c1cccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)n1.CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3cccc(C(N)=O)n3)c2)C1=O.CO.N
InChIInChI=1S/C21H19FN2O4.C19H16FN3O3.CH4O.H3N/c1-3-28-19(25)18-6-4-5-17(23-18)15-13-14(7-8-16(15)22)9-10-21(27)11-12-24(2)20(21)26;1-23-10-9-19(26,18(23)25)8-7-12-5-6-14(20)13(11-12)15-3-2-4-16(22-15)17(21)24;1-2;/h4-8,13,27H,3,11-12H2,1-2H3;2-6,11,26H,9-10H2,1H3,(H2,21,24);2H,1H3;1H3/t21-;19-;;/m00../s1
InChIKeySOKAIKPYGFXDEK-PCDIMWRUSA-N
XLogP2.71
TPSA231.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol?
The IUPAC name of azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol (CID 160782921) is azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol.
What is the SMILES notation for azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol?
The canonical SMILES for azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol is CCOC(=O)c1cccc(-c2cc(C#C[C@]3(O)CCN(C)C3=O)ccc2F)n1.CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3cccc(C(N)=O)n3)c2)C1=O.CO.N.
What is the InChIKey of azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol?
The InChIKey is SOKAIKPYGFXDEK-PCDIMWRUSA-N. The full InChI is InChI=1S/C21H19FN2O4.C19H16FN3O3.CH4O.H3N/c1-3-28-19(25)18-6-4-5-17(23-18)15-13-14(7-8-16(15)22)9-10-21(27)11-12-24(2)20(21)26;1-23-10-9-19(26,18(23)25)8-7-12-5-6-14(20)13(11-12)15-3-2-4-16(22-15)17(21)24;1-2;/h4-8,13,27H,3,11-12H2,1-2H3;2-6,11,26H,9-10H2,1H3,(H2,21,24);2H,1H3;1H3/t21-;19-;;/m00../s1.
What are the key properties of azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol?
azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol has a molecular weight of 784.82 g/mol, XLogP of 2.71, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;6-[2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methanol is sourced from PubChem (CID 160782921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).