5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C22H17F5N6O3 — CID 157032647

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

5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157032647) has the molecular formula C22H17F5N6O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• PubChem CID: 157032647
• Molecular Formula: C22H17F5N6O3
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.13
• IUPAC Name: 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
• SMILES: Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H17F5N6O3/c1-11-2-3-12(6-14(11)22(25,26)27)36-17-9-32(10-21(17,23)24)16-7-15(31-33-5-4-28-18(16)33)13-8-29-20(35)30-19(13)34/h2-8,17H,9-10H2,1H3,(H2,29,30,34,35)/t17-/m0/s1
• InChIKey: PBDJWXCCXZBMIE-KRWDZBQOSA-N
• XLogP: 3.00
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157032647) is 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)cc1C(F)(F)F.

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

The InChIKey is PBDJWXCCXZBMIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17F5N6O3/c1-11-2-3-12(6-14(11)22(25,26)27)36-17-9-32(10-21(17,23)24)16-7-15(31-33-5-4-28-18(16)33)13-8-29-20(35)30-19(13)34/h2-8,17H,9-10H2,1H3,(H2,29,30,34,35)/t17-/m0/s1.

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

5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 508.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[(4S)-3,3-difluoro-4-[4-methyl-3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157032647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).