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

C28H24FN3O4 — CID 66662652

IUPAC5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)cn1
InChIInChI=1S/C28H24FN3O4/c1-30-24(33)23-9-7-18(15-31-23)17-6-8-21(22(29)14-17)27(10-11-27)26(35)32-13-12-28(16-32)20-5-3-2-4-19(20)25(34)36-28/h2-9,14-15H,10-13,16H2,1H3,(H,30,33)/t28-/m0/s1
InChIKeyCLUCGRJZYZFGIG-NDEPHWFRSA-N
MW485.52 g/mol
LogP3.58
Rot. Bonds4

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

5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 66662652) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide
PubChem CID66662652
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)cn1
InChIInChI=1S/C28H24FN3O4/c1-30-24(33)23-9-7-18(15-31-23)17-6-8-21(22(29)14-17)27(10-11-27)26(35)32-13-12-28(16-32)20-5-3-2-4-19(20)25(34)36-28/h2-9,14-15H,10-13,16H2,1H3,(H,30,33)/t28-/m0/s1
InChIKeyCLUCGRJZYZFGIG-NDEPHWFRSA-N
XLogP3.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide (CID 66662652) is 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)cn1.
What is the InChIKey of 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is CLUCGRJZYZFGIG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-30-24(33)23-9-7-18(15-31-23)17-6-8-21(22(29)14-17)27(10-11-27)26(35)32-13-12-28(16-32)20-5-3-2-4-19(20)25(34)36-28/h2-9,14-15H,10-13,16H2,1H3,(H,30,33)/t28-/m0/s1.
What are the key properties of 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide?
5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 66662652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).