(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one

C25H28F3N3O3 — CID 158100684

IUPAC(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one
SMILESCC(C)(O)[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCOC(C(F)(F)F)C1)=NC2)c1ccccc1
InChIInChI=1S/C25H28F3N3O3/c1-24(2,33)21(16-6-4-3-5-7-16)12-19(32)11-18-10-17-13-30-23(20(17)14-29-18)31-8-9-34-22(15-31)25(26,27)28/h3-7,10,14,21-22,33H,8-9,11-13,15H2,1-2H3/t21-,22?/m0/s1
InChIKeyFPFIHDOILSUBPY-HMTLIYDFSA-N
MW475.51 g/mol
LogP3.66
Rot. Bonds6

About (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one

(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one (PubChem CID 158100684) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one.

Molecular Properties

Compound Name(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one
PubChem CID158100684
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one
SMILESCC(C)(O)[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCOC(C(F)(F)F)C1)=NC2)c1ccccc1
InChIInChI=1S/C25H28F3N3O3/c1-24(2,33)21(16-6-4-3-5-7-16)12-19(32)11-18-10-17-13-30-23(20(17)14-29-18)31-8-9-34-22(15-31)25(26,27)28/h3-7,10,14,21-22,33H,8-9,11-13,15H2,1-2H3/t21-,22?/m0/s1
InChIKeyFPFIHDOILSUBPY-HMTLIYDFSA-N
XLogP3.66
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one?
The IUPAC name of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one (CID 158100684) is (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one.
What is the SMILES notation for (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one?
The canonical SMILES for (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one is CC(C)(O)[C@@H](CC(=O)Cc1cc2c(cn1)C(N1CCOC(C(F)(F)F)C1)=NC2)c1ccccc1.
What is the InChIKey of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one?
The InChIKey is FPFIHDOILSUBPY-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-24(2,33)21(16-6-4-3-5-7-16)12-19(32)11-18-10-17-13-30-23(20(17)14-29-18)31-8-9-34-22(15-31)25(26,27)28/h3-7,10,14,21-22,33H,8-9,11-13,15H2,1-2H3/t21-,22?/m0/s1.
What are the key properties of (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one?
(4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one has a molecular weight of 475.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-hydroxy-5-methyl-4-phenyl-1-[3-[2-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]hexan-2-one is sourced from PubChem (CID 158100684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).