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

C28H29F7N6O3 — CID 170340293

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

3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 170340293) has the molecular formula C28H29F7N6O3 and a molecular weight of 630.57 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 170340293
• Molecular Formula: C28H29F7N6O3
• Molecular Weight: 630.57 g/mol
• Exact Mass: 630.22
• IUPAC Name: 3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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)C1CCC(F)(F)CC1)c1conc1C1CC(F)(F)C1
• InChI: InChI=1S/C28H29F7N6O3/c29-26(30)5-3-14(4-6-26)23(38-25(43)19-13-44-40-22(19)16-9-27(31,32)10-16)20-12-41-21(37-20)2-1-18(39-41)8-15-7-17(28(33,34)35)11-36-24(15)42/h1-2,12-17,23H,3-11H2,(H,36,42)(H,38,43)/t15?,17-,23+/m1/s1
• InChIKey: YMXIDFKLKOPLKF-BPBYQHGQSA-N
• XLogP: 5.38
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 170340293) is 3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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)C1CCC(F)(F)CC1)c1conc1C1CC(F)(F)C1.

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

The InChIKey is YMXIDFKLKOPLKF-BPBYQHGQSA-N. The full InChI is InChI=1S/C28H29F7N6O3/c29-26(30)5-3-14(4-6-26)23(38-25(43)19-13-44-40-22(19)16-9-27(31,32)10-16)20-12-41-21(37-20)2-1-18(39-41)8-15-7-17(28(33,34)35)11-36-24(15)42/h1-2,12-17,23H,3-11H2,(H,36,42)(H,38,43)/t15?,17-,23+/m1/s1.

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

3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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 630.57 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-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 170340293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).