8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C29H35FN4O3 — CID 90295182

About 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 90295182) has the molecular formula C29H35FN4O3 and a molecular weight of 506.62 g/mol. Its IUPAC name is 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 90295182
• Molecular Formula: C29H35FN4O3
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.27
• IUPAC Name: 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CC(C)[C@@H]1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)COc1cccc(F)c1
• InChI: InChI=1S/C29H35FN4O3/c1-18(2)25-15-33(10-11-34(25)26(35)17-36-21-7-5-6-20(30)12-21)28-23(14-31)22-13-29(3,4)37-16-24(22)27(32-28)19-8-9-19/h5-7,12,18-19,25H,8-11,13,15-17H2,1-4H3/t25-/m0/s1
• InChIKey: SGVSJXKOTFQPBD-VWLOTQADSA-N
• XLogP: 4.57
• TPSA: 78.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 90295182) is 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)[C@@H]1CN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)COc1cccc(F)c1.

What is the InChIKey of 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is SGVSJXKOTFQPBD-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35FN4O3/c1-18(2)25-15-33(10-11-34(25)26(35)17-36-21-7-5-6-20(30)12-21)28-23(14-31)22-13-29(3,4)37-16-24(22)27(32-28)19-8-9-19/h5-7,12,18-19,25H,8-11,13,15-17H2,1-4H3/t25-/m0/s1.

What are the key properties of 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 506.62 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-[(3R)-4-[2-(3-fluorophenoxy)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 90295182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).