[5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone

C28H27FN2O2 — CID 171559562

IUPAC[5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCC1(O)CC2(CCN(C(=O)c3ccc(F)cn3)C2)c2ccc(-c3ccccc3C3CC3)cc21
InChIInChI=1S/C28H27FN2O2/c1-27(33)16-28(12-13-31(17-28)26(32)25-11-9-20(29)15-30-25)23-10-8-19(14-24(23)27)22-5-3-2-4-21(22)18-6-7-18/h2-5,8-11,14-15,18,33H,6-7,12-13,16-17H2,1H3
InChIKeyYKRGETFXODYXLU-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.16
Rot. Bonds3

About [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone

[5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 171559562) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID171559562
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name[5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESCC1(O)CC2(CCN(C(=O)c3ccc(F)cn3)C2)c2ccc(-c3ccccc3C3CC3)cc21
InChIInChI=1S/C28H27FN2O2/c1-27(33)16-28(12-13-31(17-28)26(32)25-11-9-20(29)15-30-25)23-10-8-19(14-24(23)27)22-5-3-2-4-21(22)18-6-7-18/h2-5,8-11,14-15,18,33H,6-7,12-13,16-17H2,1H3
InChIKeyYKRGETFXODYXLU-UHFFFAOYSA-N
XLogP5.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone (CID 171559562) is [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone is CC1(O)CC2(CCN(C(=O)c3ccc(F)cn3)C2)c2ccc(-c3ccccc3C3CC3)cc21.
What is the InChIKey of [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is YKRGETFXODYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2/c1-27(33)16-28(12-13-31(17-28)26(32)25-11-9-20(29)15-30-25)23-10-8-19(14-24(23)27)22-5-3-2-4-21(22)18-6-7-18/h2-5,8-11,14-15,18,33H,6-7,12-13,16-17H2,1H3.
What are the key properties of [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone?
[5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 442.53 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyclopropylphenyl)-3-hydroxy-3-methylspiro[2H-indene-1,3'-pyrrolidine]-1'-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 171559562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).