4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C27H28F2N2O4 — CID 163405405

IUPAC4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C(C)(C)O)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3
InChIKeyLKVAZUVUTWEAJN-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.01
Rot. Bonds7

About 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405405) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405405
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C(C)(C)O)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3
InChIKeyLKVAZUVUTWEAJN-UHFFFAOYSA-N
XLogP5.01
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405405) is 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(cc(C(C)(C)O)nc3-c3ccccc3OCC(F)F)C2=O)cc1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is LKVAZUVUTWEAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O4/c1-26(2,33)16-9-11-17(12-10-16)31-14-20-19(25(31)32)13-22(27(3,4)34)30-24(20)18-7-5-6-8-21(18)35-15-23(28)29/h5-13,23,33-34H,14-15H2,1-4H3.
What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 482.53 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-hydroxypropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).