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

C27H31F5N6O3 — CID 170340522

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-propan-2-yl-1,2-oxazole-4-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-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 170340522) has the molecular formula C27H31F5N6O3 and a molecular weight of 582.57 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-propan-2-yl-1,2-oxazole-4-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-propan-2-yl-1,2-oxazole-4-carboxamide
• PubChem CID: 170340522
• Molecular Formula: C27H31F5N6O3
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.24
• 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-propan-2-yl-1,2-oxazole-4-carboxamide
• SMILES: CC(C)c1nocc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H31F5N6O3/c1-14(2)22-19(13-41-37-22)25(40)35-23(15-5-7-26(28,29)8-6-15)20-12-38-21(34-20)4-3-18(36-38)10-16-9-17(27(30,31)32)11-33-24(16)39/h3-4,12-17,23H,5-11H2,1-2H3,(H,33,39)(H,35,40)/t16?,17-,23+/m1/s1
• InChIKey: VUQFCRDDZPVOMG-QKBBCMBSSA-N
• XLogP: 4.99
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	4.99
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-propan-2-yl-1,2-oxazole-4-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-propan-2-yl-1,2-oxazole-4-carboxamide (CID 170340522) 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-propan-2-yl-1,2-oxazole-4-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-propan-2-yl-1,2-oxazole-4-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-propan-2-yl-1,2-oxazole-4-carboxamide is CC(C)c1nocc1C(=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-propan-2-yl-1,2-oxazole-4-carboxamide?

The InChIKey is VUQFCRDDZPVOMG-QKBBCMBSSA-N. The full InChI is InChI=1S/C27H31F5N6O3/c1-14(2)22-19(13-41-37-22)25(40)35-23(15-5-7-26(28,29)8-6-15)20-12-38-21(34-20)4-3-18(36-38)10-16-9-17(27(30,31)32)11-33-24(16)39/h3-4,12-17,23H,5-11H2,1-2H3,(H,33,39)(H,35,40)/t16?,17-,23+/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-propan-2-yl-1,2-oxazole-4-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-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 582.57 g/mol, XLogP of 4.99, 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-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170340522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).