2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one

C21H13BrF4N2O3 — CID 90167126

IUPAC2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2Oc2ccc(OC(F)(F)F)cc2F)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C21H13BrF4N2O3/c22-14-3-1-12(2-4-14)10-28-11-13-7-8-27-19(18(13)20(28)29)30-17-6-5-15(9-16(17)23)31-21(24,25)26/h1-9H,10-11H2
InChIKeyXDABGJJUILVHAV-UHFFFAOYSA-N
MW497.24 g/mol
LogP5.83
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 90167126) has the molecular formula C21H13BrF4N2O3 and a molecular weight of 497.24 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID90167126
Molecular FormulaC21H13BrF4N2O3
Molecular Weight497.24 g/mol
Exact Mass496.00
IUPAC Name2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESO=C1c2c(ccnc2Oc2ccc(OC(F)(F)F)cc2F)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C21H13BrF4N2O3/c22-14-3-1-12(2-4-14)10-28-11-13-7-8-27-19(18(13)20(28)29)30-17-6-5-15(9-16(17)23)31-21(24,25)26/h1-9H,10-11H2
InChIKeyXDABGJJUILVHAV-UHFFFAOYSA-N
XLogP5.83
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.24
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 90167126) is 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one is O=C1c2c(ccnc2Oc2ccc(OC(F)(F)F)cc2F)CN1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is XDABGJJUILVHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF4N2O3/c22-14-3-1-12(2-4-14)10-28-11-13-7-8-27-19(18(13)20(28)29)30-17-6-5-15(9-16(17)23)31-21(24,25)26/h1-9H,10-11H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 497.24 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 90167126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).