2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C24H19F5N2O3 — CID 163405417

IUPAC2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(C(F)(F)CO)cc1)C2=O
InChIInChI=1S/C24H19F5N2O3/c1-14-10-18-19(21(30-14)17-4-2-3-5-20(17)34-13-24(27,28)29)11-31(22(18)33)16-8-6-15(7-9-16)23(25,26)12-32/h2-10,32H,11-13H2,1H3
InChIKeyBRCLOLUISWRKIJ-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.24
Rot. Bonds6

About 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405417) has the molecular formula C24H19F5N2O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405417
Molecular FormulaC24H19F5N2O3
Molecular Weight478.42 g/mol
Exact Mass478.13
IUPAC Name2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(C(F)(F)CO)cc1)C2=O
InChIInChI=1S/C24H19F5N2O3/c1-14-10-18-19(21(30-14)17-4-2-3-5-20(17)34-13-24(27,28)29)11-31(22(18)33)16-8-6-15(7-9-16)23(25,26)12-32/h2-10,32H,11-13H2,1H3
InChIKeyBRCLOLUISWRKIJ-UHFFFAOYSA-N
XLogP5.24
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405417) is 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(C(F)(F)CO)cc1)C2=O.
What is the InChIKey of 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is BRCLOLUISWRKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O3/c1-14-10-18-19(21(30-14)17-4-2-3-5-20(17)34-13-24(27,28)29)11-31(22(18)33)16-8-6-15(7-9-16)23(25,26)12-32/h2-10,32H,11-13H2,1H3.
What are the key properties of 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 478.42 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).