6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C24H26F3N5O3 — CID 170776032

About 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 170776032) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 170776032
• Molecular Formula: C24H26F3N5O3
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.20
• IUPAC Name: 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
• SMILES: CC(=O)N1CC[C@@](C)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1
• InChI: InChI=1S/C24H26F3N5O3/c1-13(15-6-5-7-16(20(15)25)21(26)27)28-22-18-11-32(24(3)8-9-31(12-24)14(2)33)19(34)10-17(18)23(35)30(4)29-22/h5-7,10-11,13,21H,8-9,12H2,1-4H3,(H,28,29)/t13-,24-/m1/s1
• InChIKey: ZITNPPXCPQQIPN-YEBMWUKDSA-N
• XLogP: 3.31
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 170776032) is 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(=O)N1CC[C@@](C)(n2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)nn(C)c(=O)c3cc2=O)C1.

What is the InChIKey of 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is ZITNPPXCPQQIPN-YEBMWUKDSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-13(15-6-5-7-16(20(15)25)21(26)27)28-22-18-11-32(24(3)8-9-31(12-24)14(2)33)19(34)10-17(18)23(35)30(4)29-22/h5-7,10-11,13,21H,8-9,12H2,1-4H3,(H,28,29)/t13-,24-/m1/s1.

What are the key properties of 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?

6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 489.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-1-acetyl-3-methylpyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 170776032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).