5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide

C25H20ClN3O4 — CID 11568844

IUPAC5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(Cl)c(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c2)cn1
InChIInChI=1S/C25H20ClN3O4/c1-27-22(30)21-9-7-16(13-28-21)15-6-8-20(26)18(12-15)23(31)29-11-10-25(14-29)19-5-3-2-4-17(19)24(32)33-25/h2-9,12-13H,10-11,14H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyDEFDCMFSSHJOGO-VWLOTQADSA-N
MW461.91 g/mol
LogP3.67
Rot. Bonds3

About 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide

5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 11568844) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide
PubChem CID11568844
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(Cl)c(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c2)cn1
InChIInChI=1S/C25H20ClN3O4/c1-27-22(30)21-9-7-16(13-28-21)15-6-8-20(26)18(12-15)23(31)29-11-10-25(14-29)19-5-3-2-4-17(19)24(32)33-25/h2-9,12-13H,10-11,14H2,1H3,(H,27,30)/t25-/m0/s1
InChIKeyDEFDCMFSSHJOGO-VWLOTQADSA-N
XLogP3.67
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide (CID 11568844) is 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc(Cl)c(C(=O)N3CC[C@@]4(C3)OC(=O)c3ccccc34)c2)cn1.
What is the InChIKey of 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is DEFDCMFSSHJOGO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-27-22(30)21-9-7-16(13-28-21)15-6-8-20(26)18(12-15)23(31)29-11-10-25(14-29)19-5-3-2-4-17(19)24(32)33-25/h2-9,12-13H,10-11,14H2,1H3,(H,27,30)/t25-/m0/s1.
What are the key properties of 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide?
5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11568844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).