4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one

C36H42F3N7O3 — CID 146255319

IUPAC4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1nccc(-c2ccc(OC[C@@](C)(N)CN3C(=O)Cc4c(-c5ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c5)ccnc43)c(C)n2)n1
InChIInChI=1S/C36H42F3N7O3/c1-21(2)17-34(5,40)19-49-31-9-7-24(15-27(31)36(37,38)39)25-11-13-43-33-26(25)16-32(47)46(33)18-35(6,41)20-48-30-10-8-28(44-22(30)3)29-12-14-42-23(4)45-29/h7-15,21H,16-20,40-41H2,1-6H3/t34-,35-/m0/s1
InChIKeyPVCLCENBVNORGU-PXLJZGITSA-N
MW677.77 g/mol
LogP6.06
Rot. Bonds12

About 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one

4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one (PubChem CID 146255319) has the molecular formula C36H42F3N7O3 and a molecular weight of 677.77 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one
PubChem CID146255319
Molecular FormulaC36H42F3N7O3
Molecular Weight677.77 g/mol
Exact Mass677.33
IUPAC Name4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one
SMILESCc1nccc(-c2ccc(OC[C@@](C)(N)CN3C(=O)Cc4c(-c5ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c5)ccnc43)c(C)n2)n1
InChIInChI=1S/C36H42F3N7O3/c1-21(2)17-34(5,40)19-49-31-9-7-24(15-27(31)36(37,38)39)25-11-13-43-33-26(25)16-32(47)46(33)18-35(6,41)20-48-30-10-8-28(44-22(30)3)29-12-14-42-23(4)45-29/h7-15,21H,16-20,40-41H2,1-6H3/t34-,35-/m0/s1
InChIKeyPVCLCENBVNORGU-PXLJZGITSA-N
XLogP6.06
TPSA142.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one (CID 146255319) is 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one is Cc1nccc(-c2ccc(OC[C@@](C)(N)CN3C(=O)Cc4c(-c5ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c5)ccnc43)c(C)n2)n1.
What is the InChIKey of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is PVCLCENBVNORGU-PXLJZGITSA-N. The full InChI is InChI=1S/C36H42F3N7O3/c1-21(2)17-34(5,40)19-49-31-9-7-24(15-27(31)36(37,38)39)25-11-13-43-33-26(25)16-32(47)46(33)18-35(6,41)20-48-30-10-8-28(44-22(30)3)29-12-14-42-23(4)45-29/h7-15,21H,16-20,40-41H2,1-6H3/t34-,35-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one?
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 677.77 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-1-[(2S)-2-amino-2-methyl-3-[[2-methyl-6-(2-methylpyrimidin-4-yl)-3-pyridinyl]oxy]propyl]-3H-pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 146255319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).