1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone

C20H20F2N2O4 — CID 69198368

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)c1cc2c(COC[C@@H](O)CO)cn(Cc3ccc(F)cc3F)c2cn1
InChIInChI=1S/C20H20F2N2O4/c1-12(26)19-5-17-14(10-28-11-16(27)9-25)8-24(20(17)6-23-19)7-13-2-3-15(21)4-18(13)22/h2-6,8,16,25,27H,7,9-11H2,1H3/t16-/m0/s1
InChIKeyUPVZLRDSIPFGAI-INIZCTEOSA-N
MW390.39 g/mol
LogP2.44
Rot. Bonds8

About 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone

1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone (PubChem CID 69198368) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone
PubChem CID69198368
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)c1cc2c(COC[C@@H](O)CO)cn(Cc3ccc(F)cc3F)c2cn1
InChIInChI=1S/C20H20F2N2O4/c1-12(26)19-5-17-14(10-28-11-16(27)9-25)8-24(20(17)6-23-19)7-13-2-3-15(21)4-18(13)22/h2-6,8,16,25,27H,7,9-11H2,1H3/t16-/m0/s1
InChIKeyUPVZLRDSIPFGAI-INIZCTEOSA-N
XLogP2.44
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone (CID 69198368) is 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone is CC(=O)c1cc2c(COC[C@@H](O)CO)cn(Cc3ccc(F)cc3F)c2cn1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone?
The InChIKey is UPVZLRDSIPFGAI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-12(26)19-5-17-14(10-28-11-16(27)9-25)8-24(20(17)6-23-19)7-13-2-3-15(21)4-18(13)22/h2-6,8,16,25,27H,7,9-11H2,1H3/t16-/m0/s1.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone has a molecular weight of 390.39 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-[[(2S)-2,3-dihydroxypropoxy]methyl]pyrrolo[2,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 69198368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).