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

C39H31Cl2F2N5O7 — CID 160795223

IUPAC3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c(Cl)cc3F)c2)C1=O.COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O4.C19H15ClFN3O3/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-15(22)11-14(21)17(23-16)18(25)28-2;1-24-8-7-19(27,18(24)26)6-5-11-3-2-4-12(9-11)15-14(21)10-13(20)16(23-15)17(22)25/h3-5,10-11,27H,8-9H2,1-2H3;2-4,9-10,27H,7-8H2,1H3,(H2,22,25)/t20-;19-/m00/s1
InChIKeySCIVJXSDGVRMLB-VPRRGWHLSA-N
MW790.61 g/mol
LogP3.86
Rot. Bonds4

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

3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate (PubChem CID 160795223) has the molecular formula C39H31Cl2F2N5O7 and a molecular weight of 790.61 g/mol. Its IUPAC name is 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate
PubChem CID160795223
Molecular FormulaC39H31Cl2F2N5O7
Molecular Weight790.61 g/mol
Exact Mass789.16
IUPAC Name3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c(Cl)cc3F)c2)C1=O.COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O4.C19H15ClFN3O3/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-15(22)11-14(21)17(23-16)18(25)28-2;1-24-8-7-19(27,18(24)26)6-5-11-3-2-4-12(9-11)15-14(21)10-13(20)16(23-15)17(22)25/h3-5,10-11,27H,8-9H2,1-2H3;2-4,9-10,27H,7-8H2,1H3,(H2,22,25)/t20-;19-/m00/s1
InChIKeySCIVJXSDGVRMLB-VPRRGWHLSA-N
XLogP3.86
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.61
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate (CID 160795223) is 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate is CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c(Cl)cc3F)c2)C1=O.COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c(F)cc1Cl.
What is the InChIKey of 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate?
The InChIKey is SCIVJXSDGVRMLB-VPRRGWHLSA-N. The full InChI is InChI=1S/C20H16ClFN2O4.C19H15ClFN3O3/c1-24-9-8-20(27,19(24)26)7-6-12-4-3-5-13(10-12)16-15(22)11-14(21)17(23-16)18(25)28-2;1-24-8-7-19(27,18(24)26)6-5-11-3-2-4-12(9-11)15-14(21)10-13(20)16(23-15)17(22)25/h3-5,10-11,27H,8-9H2,1-2H3;2-4,9-10,27H,7-8H2,1H3,(H2,22,25)/t20-;19-/m00/s1.
What are the key properties of 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate?
3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate has a molecular weight of 790.61 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide;methyl 3-chloro-5-fluoro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 160795223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).