N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide

C26H29F3N6O2 — CID 177157996

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide (PubChem CID 177157996) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide
• PubChem CID: 177157996
• Molecular Formula: C26H29F3N6O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide
• SMILES: C[C@@H](NC(=O)C1=CC(c2cnn(CC(C)(C)O)c2)=NN2CC3(CCC3)N=C12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H29F3N6O2/c1-15(17-6-4-7-18(21(17)27)22(28)29)31-24(36)19-10-20(16-11-30-34(12-16)13-25(2,3)37)33-35-14-26(8-5-9-26)32-23(19)35/h4,6-7,10-12,15,22,37H,5,8-9,13-14H2,1-3H3,(H,31,36)/t15-/m1/s1
• InChIKey: SAKVSDUHISTLEB-OAHLLOKOSA-N
• XLogP: 3.89
• TPSA: 95.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide (CID 177157996) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide is C[C@@H](NC(=O)C1=CC(c2cnn(CC(C)(C)O)c2)=NN2CC3(CCC3)N=C12)c1cccc(C(F)F)c1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide?

The InChIKey is SAKVSDUHISTLEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-15(17-6-4-7-18(21(17)27)22(28)29)31-24(36)19-10-20(16-11-30-34(12-16)13-25(2,3)37)33-35-14-26(8-5-9-26)32-23(19)35/h4,6-7,10-12,15,22,37H,5,8-9,13-14H2,1-3H3,(H,31,36)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]spiro[3H-imidazo[1,2-b]pyridazine-2,1'-cyclobutane]-8-carboxamide is sourced from PubChem (CID 177157996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).