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

C27H29F5N6O3 — CID 170339892

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

3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 170339892) has the molecular formula C27H29F5N6O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 170339892
• Molecular Formula: C27H29F5N6O3
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.22
• IUPAC Name: 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
• SMILES: O=C(N[C@H](c1cn2nc(CC3C[C@H](C(F)(F)F)CNC3=O)ccc2n1)[C@H]1CCCC(F)(F)C1)c1conc1C1CC1
• InChI: InChI=1S/C27H29F5N6O3/c28-26(29)7-1-2-15(10-26)23(35-25(40)19-13-41-37-22(19)14-3-4-14)20-12-38-21(34-20)6-5-18(36-38)9-16-8-17(27(30,31)32)11-33-24(16)39/h5-6,12-17,23H,1-4,7-11H2,(H,33,39)(H,35,40)/t15-,16?,17-,23-/m0/s1
• InChIKey: MBOIHCYSOWMXCY-UGVSWFMDSA-N
• XLogP: 4.75
• 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	580.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 170339892) is 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide is O=C(N[C@H](c1cn2nc(CC3C[C@H](C(F)(F)F)CNC3=O)ccc2n1)[C@H]1CCCC(F)(F)C1)c1conc1C1CC1.

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

The InChIKey is MBOIHCYSOWMXCY-UGVSWFMDSA-N. The full InChI is InChI=1S/C27H29F5N6O3/c28-26(29)7-1-2-15(10-26)23(35-25(40)19-13-41-37-22(19)14-3-4-14)20-12-38-21(34-20)6-5-18(36-38)9-16-8-17(27(30,31)32)11-33-24(16)39/h5-6,12-17,23H,1-4,7-11H2,(H,33,39)(H,35,40)/t15-,16?,17-,23-/m0/s1.

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

3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 580.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170339892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).