(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H20FN3O4 — CID 129159814

IUPAC(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOC(O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(F)cc12
InChIInChI=1S/C22H20FN3O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2/h3-7,12-13,20,27,29H,10-11H2,1-2H3/t20?,22-/m0/s1
InChIKeyIAJYYBNFSSIWGS-IAXKEJLGSA-N
MW409.42 g/mol
LogP1.75
Rot. Bonds3

About (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 129159814) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID129159814
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCOC(O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(F)cc12
InChIInChI=1S/C22H20FN3O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2/h3-7,12-13,20,27,29H,10-11H2,1-2H3/t20?,22-/m0/s1
InChIKeyIAJYYBNFSSIWGS-IAXKEJLGSA-N
XLogP1.75
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-5-fluoroindazole-3-carboxylate;methyl 5-fluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
CID 162208836
(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 129159828
(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
CID 158101496
methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 123511805
methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-[(3-hydroxypyrrolidin-1-yl)methyl]indazole-3-carboxylate
CID 144793295
methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate
CID 123601912
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxamide;methane;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate
CID 162218835
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 157350508
azane;6-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide;methyl 6-cyano-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
CID 158149834
methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
CID 123533405
1-(3-bromophenyl)-5-(1-methylpyrazol-4-yl)indazole-3-carboxamide;deuterio(fluoro)methane;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-(1-methylpyrazol-4-yl)indazole-3-carboxamide
CID 158901926

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 129159814) is (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is COC(O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ccc(F)cc12.
What is the InChIKey of (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is IAJYYBNFSSIWGS-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-25-11-10-22(29,21(25)28)9-8-14-4-3-5-16(12-14)26-18-7-6-15(23)13-17(18)19(24-26)20(27)30-2/h3-7,12-13,20,27,29H,10-11H2,1-2H3/t20?,22-/m0/s1.
What are the key properties of (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 409.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129159814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).