4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane

C28H29F4N5O2S — CID 171845185

About 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane

4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 171845185) has the molecular formula C28H29F4N5O2S and a molecular weight of 575.63 g/mol. Its IUPAC name is 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane
• PubChem CID: 171845185
• Molecular Formula: C28H29F4N5O2S
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.20
• IUPAC Name: 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane
• SMILES: F/C(=C\c1ccc(OC2CCC2)c(C(F)(F)F)c1N1CCOC2(CCNCC2)C1)c1csc(-c2ccnnc2)n1
• InChI: InChI=1S/C28H29F4N5O2S/c29-21(22-16-40-26(36-22)19-6-9-34-35-15-19)14-18-4-5-23(39-20-2-1-3-20)24(28(30,31)32)25(18)37-12-13-38-27(17-37)7-10-33-11-8-27/h4-6,9,14-16,20,33H,1-3,7-8,10-13,17H2/b21-14-
• InChIKey: HAMNYODEIWCCSW-STZFKDTASA-N
• XLogP: 5.98
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

The IUPAC name of 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 171845185) is 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

The canonical SMILES for 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane is F/C(=C\c1ccc(OC2CCC2)c(C(F)(F)F)c1N1CCOC2(CCNCC2)C1)c1csc(-c2ccnnc2)n1.

What is the InChIKey of 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

The InChIKey is HAMNYODEIWCCSW-STZFKDTASA-N. The full InChI is InChI=1S/C28H29F4N5O2S/c29-21(22-16-40-26(36-22)19-6-9-34-35-15-19)14-18-4-5-23(39-20-2-1-3-20)24(28(30,31)32)25(18)37-12-13-38-27(17-37)7-10-33-11-8-27/h4-6,9,14-16,20,33H,1-3,7-8,10-13,17H2/b21-14-.

What are the key properties of 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane?

4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 575.63 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(2-pyridazin-4-yl-1,3-thiazol-4-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 171845185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).