N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C31H37ClF3N7O4 — CID 155212247

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155212247) has the molecular formula C31H37ClF3N7O4 and a molecular weight of 664.13 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155212247
• Molecular Formula: C31H37ClF3N7O4
• Molecular Weight: 664.13 g/mol
• Exact Mass: 663.25
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC5(CN(CC6CCNCC6)C5)C4)nn3)CC2)cc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H36ClN7O2.C2HF3O2/c30-25-13-24(4-1-21(25)14-31)39-23-5-2-22(3-6-23)33-28(38)26-7-8-27(35-34-26)37-18-29(19-37)16-36(17-29)15-20-9-11-32-12-10-20;3-2(4,5)1(6)7/h1,4,7-8,13,20,22-23,32H,2-3,5-6,9-12,15-19H2,(H,33,38);(H,6,7)
• InChIKey: JRFVXSJHRDWERC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 143.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.13
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155212247) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CC5(CN(CC6CCNCC6)C5)C4)nn3)CC2)cc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JRFVXSJHRDWERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O2.C2HF3O2/c30-25-13-24(4-1-21(25)14-31)39-23-5-2-22(3-6-23)33-28(38)26-7-8-27(35-34-26)37-18-29(19-37)16-36(17-29)15-20-9-11-32-12-10-20;3-2(4,5)1(6)7/h1,4,7-8,13,20,22-23,32H,2-3,5-6,9-12,15-19H2,(H,33,38);(H,6,7).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 664.13 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[6-(piperidin-4-ylmethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155212247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).