4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C24H19F5N2O3 — CID 163405549

IUPAC4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ccnc3-c3cc(F)c(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H19F5N2O3/c1-23(2,33)13-3-5-14(6-4-13)31-11-17-15(22(31)32)7-8-30-21(17)16-9-18(25)19(26)10-20(16)34-12-24(27,28)29/h3-10,33H,11-12H2,1-2H3
InChIKeyHTMBYGHKVXTOSV-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.36
Rot. Bonds5

About 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405549) has the molecular formula C24H19F5N2O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405549
Molecular FormulaC24H19F5N2O3
Molecular Weight478.42 g/mol
Exact Mass478.13
IUPAC Name4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(ccnc3-c3cc(F)c(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C24H19F5N2O3/c1-23(2,33)13-3-5-14(6-4-13)31-11-17-15(22(31)32)7-8-30-21(17)16-9-18(25)19(26)10-20(16)34-12-24(27,28)29/h3-10,33H,11-12H2,1-2H3
InChIKeyHTMBYGHKVXTOSV-UHFFFAOYSA-N
XLogP5.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405532
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 163405481
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(methoxymethyl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405548
2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595428
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405336
4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595364
5-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-7-[2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrrolo[3,4-c]pyridine-3,6-dione
CID 155595445
2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595260
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
2-[6-(3-methyloxetan-3-yl)oxy-3-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595359
4-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-2-(4-fluorophenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405538
2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405524

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405549) is 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3cc(F)c(F)cc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is HTMBYGHKVXTOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O3/c1-23(2,33)13-3-5-14(6-4-13)31-11-17-15(22(31)32)7-8-30-21(17)16-9-18(25)19(26)10-20(16)34-12-24(27,28)29/h3-10,33H,11-12H2,1-2H3.
What are the key properties of 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 478.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).