5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C27H27FN2O3 — CID 142950121

IUPAC5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(N)=O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C27H27FN2O3/c1-17(2)25-24(27(29)32)23(18-7-4-3-5-8-18)26(19-11-13-20(28)14-12-19)30(25)16-15-21-9-6-10-22(31)33-21/h3-8,10-14,17,21H,9,15-16H2,1-2H3,(H2,29,32)/t21-/m0/s1
InChIKeyCUVHGHRHBNCUFK-NRFANRHFSA-N
MW446.52 g/mol
LogP5.45
Rot. Bonds7

About 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide

5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 142950121) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID142950121
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(N)=O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C27H27FN2O3/c1-17(2)25-24(27(29)32)23(18-7-4-3-5-8-18)26(19-11-13-20(28)14-12-19)30(25)16-15-21-9-6-10-22(31)33-21/h3-8,10-14,17,21H,9,15-16H2,1-2H3,(H2,29,32)/t21-/m0/s1
InChIKeyCUVHGHRHBNCUFK-NRFANRHFSA-N
XLogP5.45
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 142950121) is 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(N)=O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1CC=CC(=O)O1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is CUVHGHRHBNCUFK-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-17(2)25-24(27(29)32)23(18-7-4-3-5-8-18)26(19-11-13-20(28)14-12-19)30(25)16-15-21-9-6-10-22(31)33-21/h3-8,10-14,17,21H,9,15-16H2,1-2H3,(H2,29,32)/t21-/m0/s1.
What are the key properties of 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 142950121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).