5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C20H13F6N7O3 — CID 157033424

About 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157033424) has the molecular formula C20H13F6N7O3 and a molecular weight of 513.36 g/mol. Its IUPAC name is 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 157033424
• Molecular Formula: C20H13F6N7O3
• Molecular Weight: 513.36 g/mol
• Exact Mass: 513.10
• IUPAC Name: 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• SMILES: O=c1[nH]cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]1
• InChI: InChI=1S/C20H13F6N7O3/c21-15-6-28-16-12(4-11(31-33(15)16)10-5-29-18(35)30-17(10)34)32-7-14(19(22,23)8-32)36-9-1-2-27-13(3-9)20(24,25)26/h1-6,14H,7-8H2,(H2,29,30,34,35)/t14-/m0/s1
• InChIKey: GSJPENVXHBIJQO-AWEZNQCLSA-N
• XLogP: 2.23
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.36
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157033424) is 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc(N3C[C@H](Oc4ccnc(C(F)(F)F)c4)C(F)(F)C3)c3ncc(F)n3n2)c(=O)[nH]1.

What is the InChIKey of 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

The InChIKey is GSJPENVXHBIJQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H13F6N7O3/c21-15-6-28-16-12(4-11(31-33(15)16)10-5-29-18(35)30-17(10)34)32-7-14(19(22,23)8-32)36-9-1-2-27-13(3-9)20(24,25)26/h1-6,14H,7-8H2,(H2,29,30,34,35)/t14-/m0/s1.

What are the key properties of 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?

5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 513.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(4S)-3,3-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-3-fluoroimidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157033424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).