(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate

C52H44BClF4N6O10 — CID 159556174

IUPAC(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(F)ccc2F)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.OB(O)c1cc(F)ccc1F
InChIInChI=1S/C26H21F2N3O4.C20H18ClN3O4.C6H5BF2O2/c1-3-35-24(32)22-15-21(19-14-18(27)7-8-20(19)28)29-23(30-22)17-6-4-5-16(13-17)9-10-26(34)11-12-31(2)25(26)33;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;8-4-1-2-6(9)5(3-4)7(10)11/h4-8,13-15,34H,3,11-12H2,1-2H3;4-6,11-12,27H,3,9-10H2,1-2H3;1-3,10-11H/t26-;20-;/m00./s1
InChIKeyMGACXDCAZZKOTR-MSQVZXSRSA-N
MW1035.21 g/mol
LogP4.77
Rot. Bonds8

About (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate

(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate (PubChem CID 159556174) has the molecular formula C52H44BClF4N6O10 and a molecular weight of 1035.21 g/mol. Its IUPAC name is (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate
PubChem CID159556174
Molecular FormulaC52H44BClF4N6O10
Molecular Weight1035.21 g/mol
Exact Mass1034.28
IUPAC Name(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(F)ccc2F)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.OB(O)c1cc(F)ccc1F
InChIInChI=1S/C26H21F2N3O4.C20H18ClN3O4.C6H5BF2O2/c1-3-35-24(32)22-15-21(19-14-18(27)7-8-20(19)28)29-23(30-22)17-6-4-5-16(13-17)9-10-26(34)11-12-31(2)25(26)33;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;8-4-1-2-6(9)5(3-4)7(10)11/h4-8,13-15,34H,3,11-12H2,1-2H3;4-6,11-12,27H,3,9-10H2,1-2H3;1-3,10-11H/t26-;20-;/m00./s1
InChIKeyMGACXDCAZZKOTR-MSQVZXSRSA-N
XLogP4.77
TPSA225.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.21
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-pyrazin-2-ylpyrimidine-4-carboxylate;methane;tributyl(pyrazin-2-yl)stannane
CID 158996096
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;methane
CID 159375147
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate
CID 140729023
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,6-dimethyl-7,8-dihydro-5H-quinazoline-4-carboxylate
CID 123644834
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
CID 123676299
azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
CID 158817675
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 159310904
3-[2-[3-(4-amino-6-chloro-2-pyridinyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123350679
ethyl 4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-1,3-thiazole-2-carboxylate
CID 122508544
methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123256368
5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-propylpyridine-2-carboxamide
CID 158182426

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate?
The IUPAC name of (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate (CID 159556174) is (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2cc(F)ccc2F)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.OB(O)c1cc(F)ccc1F.
What is the InChIKey of (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate?
The InChIKey is MGACXDCAZZKOTR-MSQVZXSRSA-N. The full InChI is InChI=1S/C26H21F2N3O4.C20H18ClN3O4.C6H5BF2O2/c1-3-35-24(32)22-15-21(19-14-18(27)7-8-20(19)28)29-23(30-22)17-6-4-5-16(13-17)9-10-26(34)11-12-31(2)25(26)33;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;8-4-1-2-6(9)5(3-4)7(10)11/h4-8,13-15,34H,3,11-12H2,1-2H3;4-6,11-12,27H,3,9-10H2,1-2H3;1-3,10-11H/t26-;20-;/m00./s1.
What are the key properties of (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate?
(2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate has a molecular weight of 1035.21 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)boronic acid;ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 6-(2,5-difluorophenyl)-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 159556174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).