N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

C31H39F5N8O3 — CID 178065115

About N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 178065115) has the molecular formula C31H39F5N8O3 and a molecular weight of 666.70 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 178065115
• Molecular Formula: C31H39F5N8O3
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.31
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)CNC3=O)c(CN3CCOCC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C31H39F5N8O3/c1-2-43-25(5-8-38-43)29(46)40-27(19-3-6-30(32,33)7-4-19)24-18-44-26(39-24)15-21(17-42-9-11-47-12-10-42)23(41-44)14-20-13-22(31(34,35)36)16-37-28(20)45/h5,8,15,18-20,22,27H,2-4,6-7,9-14,16-17H2,1H3,(H,37,45)(H,40,46)/t20-,22-,27+/m1/s1
• InChIKey: MQKYOQIIPVLWAG-NTOOTBGVSA-N
• XLogP: 3.93
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 178065115) is N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@H]3C[C@@H](C(F)(F)F)CNC3=O)c(CN3CCOCC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is MQKYOQIIPVLWAG-NTOOTBGVSA-N. The full InChI is InChI=1S/C31H39F5N8O3/c1-2-43-25(5-8-38-43)29(46)40-27(19-3-6-30(32,33)7-4-19)24-18-44-26(39-24)15-21(17-42-9-11-47-12-10-42)23(41-44)14-20-13-22(31(34,35)36)16-37-28(20)45/h5,8,15,18-20,22,27H,2-4,6-7,9-14,16-17H2,1H3,(H,37,45)(H,40,46)/t20-,22-,27+/m1/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 666.70 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 178065115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).