N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide

C40H44ClN9O4 — CID 170166134

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 170166134) has the molecular formula C40H44ClN9O4 and a molecular weight of 750.30 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 170166134
• Molecular Formula: C40H44ClN9O4
• Molecular Weight: 750.30 g/mol
• Exact Mass: 749.32
• IUPAC Name: N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide
• SMILES: N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(N5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)nn3)CC2)cc1Cl
• InChI: InChI=1S/C40H44ClN9O4/c41-33-24-31(7-4-26(33)25-42)54-30-8-5-27(6-9-30)43-39(52)34-10-11-37(46-45-34)48-20-12-28(13-21-48)47-18-14-29(15-19-47)49-22-16-32-35(49)2-1-3-36(32)50-23-17-38(51)44-40(50)53/h1-4,7,10-11,16,22,24,27-30H,5-6,8-9,12-15,17-21,23H2,(H,43,52)(H,44,51,53)
• InChIKey: FRTVLQXIJAFTSC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 148.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide (CID 170166134) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide is N#Cc1ccc(OC2CCC(NC(=O)c3ccc(N4CCC(N5CCC(n6ccc7c(N8CCC(=O)NC8=O)cccc76)CC5)CC4)nn3)CC2)cc1Cl.

What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide?

The InChIKey is FRTVLQXIJAFTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN9O4/c41-33-24-31(7-4-26(33)25-42)54-30-8-5-27(6-9-30)43-39(52)34-10-11-37(46-45-34)48-20-12-28(13-21-48)47-18-14-29(15-19-47)49-22-16-32-35(49)2-1-3-36(32)50-23-17-38(51)44-40(50)53/h1-4,7,10-11,16,22,24,27-30H,5-6,8-9,12-15,17-21,23H2,(H,43,52)(H,44,51,53).

What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide?

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 750.30 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indol-1-yl]piperidin-1-yl]piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 170166134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).