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

C32H41F5N8O3 — CID 170339826

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(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-[methyl(oxan-4-yl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170339826) has the molecular formula C32H41F5N8O3 and a molecular weight of 680.72 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(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-[methyl(oxan-4-yl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 170339826
• Molecular Formula: C32H41F5N8O3
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.32
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(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(CC3C[C@@H](C(F)(F)F)CNC3=O)c(N(C)C3CCOCC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C32H41F5N8O3/c1-3-44-25(6-11-39-44)30(47)41-28(19-4-9-31(33,34)10-5-19)24-18-45-27(40-24)16-26(43(2)22-7-12-48-13-8-22)23(42-45)15-20-14-21(32(35,36)37)17-38-29(20)46/h6,11,16,18-22,28H,3-5,7-10,12-15,17H2,1-2H3,(H,38,46)(H,41,47)/t20?,21-,28+/m1/s1
• InChIKey: DGAOABORSMTDIZ-IDGHYTFCSA-N
• XLogP: 4.71
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	4.71
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-[methyl(oxan-4-yl)amino]-6-[[(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-[methyl(oxan-4-yl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 170339826) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(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-[methyl(oxan-4-yl)amino]-6-[[(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-[methyl(oxan-4-yl)amino]-6-[[(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(CC3C[C@@H](C(F)(F)F)CNC3=O)c(N(C)C3CCOCC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is DGAOABORSMTDIZ-IDGHYTFCSA-N. The full InChI is InChI=1S/C32H41F5N8O3/c1-3-44-25(6-11-39-44)30(47)41-28(19-4-9-31(33,34)10-5-19)24-18-45-27(40-24)16-26(43(2)22-7-12-48-13-8-22)23(42-45)15-20-14-21(32(35,36)37)17-38-29(20)46/h6,11,16,18-22,28H,3-5,7-10,12-15,17H2,1-2H3,(H,38,46)(H,41,47)/t20?,21-,28+/m1/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(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-[methyl(oxan-4-yl)amino]-6-[[(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 680.72 g/mol, XLogP of 4.71, 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-[methyl(oxan-4-yl)amino]-6-[[(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 170339826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).