1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C28H27F3N10O2 — CID 57387664

About 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57387664) has the molecular formula C28H27F3N10O2 and a molecular weight of 592.59 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57387664
• Molecular Formula: C28H27F3N10O2
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.23
• IUPAC Name: 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: Cn1cc(C(=O)N2CCC(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)CC2)cn1
• InChI: InChI=1S/C28H27F3N10O2/c1-38-15-21(13-34-38)26(42)39-7-5-23(6-8-39)40-16-20(12-35-40)19-10-25-32-14-24(41(25)36-11-19)18-3-2-4-22(9-18)37-27(43)33-17-28(29,30)31/h2-4,9-16,23H,5-8,17H2,1H3,(H2,33,37,43)
• InChIKey: NVXRNLJEOSXPSJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 127.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57387664) is 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cn1cc(C(=O)N2CCC(n3cc(-c4cnn5c(-c6cccc(NC(=O)NCC(F)(F)F)c6)cnc5c4)cn3)CC2)cn1.

What is the InChIKey of 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is NVXRNLJEOSXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N10O2/c1-38-15-21(13-34-38)26(42)39-7-5-23(6-8-39)40-16-20(12-35-40)19-10-25-32-14-24(41(25)36-11-19)18-3-2-4-22(9-18)37-27(43)33-17-28(29,30)31/h2-4,9-16,23H,5-8,17H2,1H3,(H2,33,37,43).

What are the key properties of 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 592.59 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57387664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).