N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

C41H45F3N10O4 — CID 169195442

About N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 169195442) has the molecular formula C41H45F3N10O4 and a molecular weight of 798.87 g/mol. Its IUPAC name is N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169195442
• Molecular Formula: C41H45F3N10O4
• Molecular Weight: 798.87 g/mol
• Exact Mass: 798.36
• IUPAC Name: N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(n6ncc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)nn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C41H45F3N10O4/c42-41(43,44)33-22-31(7-4-27(33)23-45)58-30-8-5-28(6-9-30)47-39(56)34-10-11-37(50-49-34)52-19-12-26(13-20-52)25-51-17-14-29(15-18-51)54-36-3-1-2-35(32(36)24-46-54)53-21-16-38(55)48-40(53)57/h1-4,7,10-11,22,24,26,28-30H,5-6,8-9,12-21,25H2,(H,47,56)(H,48,55,57)
• InChIKey: NSZBPFDGYWIZJD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 161.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide (CID 169195442) is N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(n6ncc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)nn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is NSZBPFDGYWIZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N10O4/c42-41(43,44)33-22-31(7-4-27(33)23-45)58-30-8-5-28(6-9-30)47-39(56)34-10-11-37(50-49-34)52-19-12-26(13-20-52)25-51-17-14-29(15-18-51)54-36-3-1-2-35(32(36)24-46-54)53-21-16-38(55)48-40(53)57/h1-4,7,10-11,22,24,26,28-30H,5-6,8-9,12-21,25H2,(H,47,56)(H,48,55,57).

What are the key properties of N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 798.87 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-6-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169195442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).