9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane

C36H36F4N6O — CID 171629904

IUPAC9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane
SMILESF/C(=C\c1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCCC2(CCN(CC3CC3)CC2)C1)c1cncc(-c2ccnnc2)n1
InChIInChI=1S/C36H36F4N6O/c37-29(31-22-41-21-30(44-31)27-11-15-42-43-20-27)19-26-9-10-32(47-28-5-2-1-3-6-28)33(36(38,39)40)34(26)46-16-4-12-35(24-46)13-17-45(18-14-35)23-25-7-8-25/h1-3,5-6,9-11,15,19-22,25H,4,7-8,12-14,16-18,23-24H2/b29-19-
InChIKeyGMIZZDPELMQIMA-CEUNXORHSA-N
MW644.72 g/mol
LogP8.30
Rot. Bonds8

About 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane

9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 171629904) has the molecular formula C36H36F4N6O and a molecular weight of 644.72 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane
PubChem CID171629904
Molecular FormulaC36H36F4N6O
Molecular Weight644.72 g/mol
Exact Mass644.29
IUPAC Name9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane
SMILESF/C(=C\c1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCCC2(CCN(CC3CC3)CC2)C1)c1cncc(-c2ccnnc2)n1
InChIInChI=1S/C36H36F4N6O/c37-29(31-22-41-21-30(44-31)27-11-15-42-43-20-27)19-26-9-10-32(47-28-5-2-1-3-6-28)33(36(38,39)40)34(26)46-16-4-12-35(24-46)13-17-45(18-14-35)23-25-7-8-25/h1-3,5-6,9-11,15,19-22,25H,4,7-8,12-14,16-18,23-24H2/b29-19-
InChIKeyGMIZZDPELMQIMA-CEUNXORHSA-N
XLogP8.30
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane (CID 171629904) is 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane is F/C(=C\c1ccc(Oc2ccccc2)c(C(F)(F)F)c1N1CCCC2(CCN(CC3CC3)CC2)C1)c1cncc(-c2ccnnc2)n1.
What is the InChIKey of 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is GMIZZDPELMQIMA-CEUNXORHSA-N. The full InChI is InChI=1S/C36H36F4N6O/c37-29(31-22-41-21-30(44-31)27-11-15-42-43-20-27)19-26-9-10-32(47-28-5-2-1-3-6-28)33(36(38,39)40)34(26)46-16-4-12-35(24-46)13-17-45(18-14-35)23-25-7-8-25/h1-3,5-6,9-11,15,19-22,25H,4,7-8,12-14,16-18,23-24H2/b29-19-.
What are the key properties of 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane?
9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 644.72 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-2-[6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 171629904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).