5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

C15H16F2N6O2 — CID 171368473

About 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione

5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (PubChem CID 171368473) has the molecular formula C15H16F2N6O2 and a molecular weight of 350.33 g/mol. Its IUPAC name is 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171368473
• Molecular Formula: C15H16F2N6O2
• Molecular Weight: 350.33 g/mol
• Exact Mass: 350.13
• IUPAC Name: 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1NCC(c2cc(N3CC[C@H](C(F)F)C3)c3nccn3n2)C(=O)N1
• InChI: InChI=1S/C15H16F2N6O2/c16-12(17)8-1-3-22(7-8)11-5-10(21-23-4-2-18-13(11)23)9-6-19-15(25)20-14(9)24/h2,4-5,8-9,12H,1,3,6-7H2,(H2,19,20,24,25)/t8-,9?/m0/s1
• InChIKey: LWWFVUCYWOKQCT-IENPIDJESA-N
• XLogP: 0.74
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.33
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione (CID 171368473) is 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is O=C1NCC(c2cc(N3CC[C@H](C(F)F)C3)c3nccn3n2)C(=O)N1.

What is the InChIKey of 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?

The InChIKey is LWWFVUCYWOKQCT-IENPIDJESA-N. The full InChI is InChI=1S/C15H16F2N6O2/c16-12(17)8-1-3-22(7-8)11-5-10(21-23-4-2-18-13(11)23)9-6-19-15(25)20-14(9)24/h2,4-5,8-9,12H,1,3,6-7H2,(H2,19,20,24,25)/t8-,9?/m0/s1.

What are the key properties of 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione?

5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione has a molecular weight of 350.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171368473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).