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

C26H28F7N7O2 — CID 170339848

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

N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 170339848) has the molecular formula C26H28F7N7O2 and a molecular weight of 603.54 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
• PubChem CID: 170339848
• Molecular Formula: C26H28F7N7O2
• Molecular Weight: 603.54 g/mol
• Exact Mass: 603.22
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
• SMILES: Cn1nc(C(F)F)cc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H28F7N7O2/c1-39-19(10-17(38-39)22(27)28)24(42)36-21(13-4-6-25(29,30)7-5-13)18-12-40-20(35-18)3-2-16(37-40)9-14-8-15(26(31,32)33)11-34-23(14)41/h2-3,10,12-15,21-22H,4-9,11H2,1H3,(H,34,41)(H,36,42)/t14?,15-,21+/m1/s1
• InChIKey: HWRVAPMHJGHWJW-VGBMAPTKSA-N
• XLogP: 4.55
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide (CID 170339848) is N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide.

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

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide is Cn1nc(C(F)F)cc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is HWRVAPMHJGHWJW-VGBMAPTKSA-N. The full InChI is InChI=1S/C26H28F7N7O2/c1-39-19(10-17(38-39)22(27)28)24(42)36-21(13-4-6-25(29,30)7-5-13)18-12-40-20(35-18)3-2-16(37-40)9-14-8-15(26(31,32)33)11-34-23(14)41/h2-3,10,12-15,21-22H,4-9,11H2,1H3,(H,34,41)(H,36,42)/t14?,15-,21+/m1/s1.

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

N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 603.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 170339848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).