1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C29H30F3N9O2 — CID 57384629

About 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57384629) has the molecular formula C29H30F3N9O2 and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 57384629
• Molecular Formula: C29H30F3N9O2
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.25
• IUPAC Name: 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)N6CCCC6)CC5)nc4)cnn23)c1
• InChI: InChI=1S/C29H30F3N9O2/c30-29(31,32)19-35-27(42)37-23-5-3-4-20(14-23)24-18-34-26-15-22(17-36-41(24)26)21-6-7-25(33-16-21)38-10-12-40(13-11-38)28(43)39-8-1-2-9-39/h3-7,14-18H,1-2,8-13,19H2,(H2,35,37,42)
• InChIKey: BOYVNDBMUQBJJJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 111.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57384629) is 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)N6CCCC6)CC5)nc4)cnn23)c1.

What is the InChIKey of 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is BOYVNDBMUQBJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O2/c30-29(31,32)19-35-27(42)37-23-5-3-4-20(14-23)24-18-34-26-15-22(17-36-41(24)26)21-6-7-25(33-16-21)38-10-12-40(13-11-38)28(43)39-8-1-2-9-39/h3-7,14-18H,1-2,8-13,19H2,(H2,35,37,42).

What are the key properties of 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 593.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57384629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).