3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile

C32H28FN5O3 — CID 155039439

About 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile

3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile (PubChem CID 155039439) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
• PubChem CID: 155039439
• Molecular Formula: C32H28FN5O3
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.22
• IUPAC Name: 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile
• SMILES: CC(c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1c2c(cc(F)c1=O)-c1cc(C#N)ccc1C2=O
• InChI: InChI=1S/C32H28FN5O3/c1-19(38-29-27(14-28(33)32(38)40)26-12-21(15-34)6-7-25(26)30(29)39)22-4-3-5-23(13-22)31-35-16-24(17-36-31)41-18-20-8-10-37(2)11-9-20/h3-7,12-14,16-17,19-20H,8-11,18H2,1-2H3
• InChIKey: PVDJPAPKKYVGPB-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 101.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

The IUPAC name of 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile (CID 155039439) is 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile.

What is the SMILES notation for 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

The canonical SMILES for 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile is CC(c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1c2c(cc(F)c1=O)-c1cc(C#N)ccc1C2=O.

What is the InChIKey of 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

The InChIKey is PVDJPAPKKYVGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O3/c1-19(38-29-27(14-28(33)32(38)40)26-12-21(15-34)6-7-25(26)30(29)39)22-4-3-5-23(13-22)31-35-16-24(17-36-31)41-18-20-8-10-37(2)11-9-20/h3-7,12-14,16-17,19-20H,8-11,18H2,1-2H3.

What are the key properties of 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile?

3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile has a molecular weight of 549.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-[1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-2,9-dioxoindeno[2,1-b]pyridine-6-carbonitrile is sourced from PubChem (CID 155039439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).