(2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C20H18F3N3O2 — CID 175915772

IUPAC(2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILES[2H]c1cc(-c2cnc3[nH]cc(C)c3c2)cc2c1CN(C(=O)[C@](C)(O)C(F)(F)F)C2
InChIInChI=1S/C20H18F3N3O2/c1-11-7-24-17-16(11)6-14(8-25-17)12-3-4-13-9-26(10-15(13)5-12)18(27)19(2,28)20(21,22)23/h3-8,28H,9-10H2,1-2H3,(H,24,25)/t19-/m0/s1/i4D
InChIKeyBDXHMMGXPYRAMD-DPFBNLJZSA-N
MW390.38 g/mol
LogP3.69
Rot. Bonds2

About (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 175915772) has the molecular formula C20H18F3N3O2 and a molecular weight of 390.38 g/mol. Its IUPAC name is (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID175915772
Molecular FormulaC20H18F3N3O2
Molecular Weight390.38 g/mol
Exact Mass390.14
IUPAC Name(2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILES[2H]c1cc(-c2cnc3[nH]cc(C)c3c2)cc2c1CN(C(=O)[C@](C)(O)C(F)(F)F)C2
InChIInChI=1S/C20H18F3N3O2/c1-11-7-24-17-16(11)6-14(8-25-17)12-3-4-13-9-26(10-15(13)5-12)18(27)19(2,28)20(21,22)23/h3-8,28H,9-10H2,1-2H3,(H,24,25)/t19-/m0/s1/i4D
InChIKeyBDXHMMGXPYRAMD-DPFBNLJZSA-N
XLogP3.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 175915772) is (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is [2H]c1cc(-c2cnc3[nH]cc(C)c3c2)cc2c1CN(C(=O)[C@](C)(O)C(F)(F)F)C2.
What is the InChIKey of (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is BDXHMMGXPYRAMD-DPFBNLJZSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-7-24-17-16(11)6-14(8-25-17)12-3-4-13-9-26(10-15(13)5-12)18(27)19(2,28)20(21,22)23/h3-8,28H,9-10H2,1-2H3,(H,24,25)/t19-/m0/s1/i4D.
What are the key properties of (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 390.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-deuterio-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dihydroisoindol-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 175915772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).