2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid

C29H37ClF3N7O6 — CID 66941346

About 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid

2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66941346) has the molecular formula C29H37ClF3N7O6 and a molecular weight of 672.11 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66941346
• Molecular Formula: C29H37ClF3N7O6
• Molecular Weight: 672.11 g/mol
• Exact Mass: 671.24
• IUPAC Name: 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C(=O)N(CC)CC)cc(Cl)nn12
• InChI: InChI=1S/C27H36ClN7O4.C2HF3O2/c1-7-32(8-2)25(37)18-15-22(28)30-35-24(18)31-34(26(35)29)16-21(36)17-13-19(27(3,4)5)23(38-6)20(14-17)33-9-11-39-12-10-33;3-2(4,5)1(6)7/h13-15,29H,7-12,16H2,1-6H3;(H,6,7)/b29-26+
• InChIKey: WPGSDNXOJOCQMD-XWNIEBHWSA-N
• XLogP: 3.80
• TPSA: 155.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.11
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 66941346) is 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C(=O)N(CC)CC)cc(Cl)nn12.

What is the InChIKey of 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WPGSDNXOJOCQMD-XWNIEBHWSA-N. The full InChI is InChI=1S/C27H36ClN7O4.C2HF3O2/c1-7-32(8-2)25(37)18-15-22(28)30-35-24(18)31-34(26(35)29)16-21(36)17-13-19(27(3,4)5)23(38-6)20(14-17)33-9-11-39-12-10-33;3-2(4,5)1(6)7/h13-15,29H,7-12,16H2,1-6H3;(H,6,7)/b29-26+;.

What are the key properties of 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid?

2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 672.11 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66941346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).