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

C27H27F3N2O3 — CID 163405386

About 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-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-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405386) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 163405386
• Molecular Formula: C27H27F3N2O3
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.20
• IUPAC Name: 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CC(C)(O)c1ccc(N2Cc3c(cc(C(C)(C)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1
• InChI: InChI=1S/C27H27F3N2O3/c1-26(2,30)22-13-19-20(24(31-22)18-7-5-6-8-21(18)35-15-23(28)29)14-32(25(19)33)17-11-9-16(10-12-17)27(3,4)34/h5-13,23,34H,14-15H2,1-4H3
• InChIKey: YKUWUGHPGADOEB-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-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-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405386) is 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-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-fluoropropan-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-fluoropropan-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)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1.

What is the InChIKey of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is YKUWUGHPGADOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-26(2,30)22-13-19-20(24(31-22)18-7-5-6-8-21(18)35-15-23(28)29)14-32(25(19)33)17-11-9-16(10-12-17)27(3,4)34/h5-13,23,34H,14-15H2,1-4H3.

What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-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-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 484.52 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(2-fluoropropan-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).