8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

C25H29F3N6O2 — CID 166147392

About 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione

8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 166147392) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
• PubChem CID: 166147392
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione
• SMILES: Cc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N4CC[C@@H](N)C4)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N6O2/c1-13-17(5-4-6-19(13)25(26,27)28)14(2)30-22-18-12-34(16-7-8-16)24(36)21(33-10-9-15(29)11-33)20(18)23(35)32(3)31-22/h4-6,12,14-16H,7-11,29H2,1-3H3,(H,30,31)/t14-,15-/m1/s1
• InChIKey: SYFXSBBESSLMRN-HUUCEWRRSA-N
• XLogP: 3.47
• TPSA: 98.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

The IUPAC name of 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione (CID 166147392) is 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione.

What is the SMILES notation for 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

The canonical SMILES for 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is Cc1c([C@@H](C)Nc2nn(C)c(=O)c3c(N4CC[C@@H](N)C4)c(=O)n(C4CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

The InChIKey is SYFXSBBESSLMRN-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-13-17(5-4-6-19(13)25(26,27)28)14(2)30-22-18-12-34(16-7-8-16)24(36)21(33-10-9-15(29)11-33)20(18)23(35)32(3)31-22/h4-6,12,14-16H,7-11,29H2,1-3H3,(H,30,31)/t14-,15-/m1/s1.

What are the key properties of 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione?

8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 502.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopropyl-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 166147392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).