N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C26H26F5N9O5 — CID 177343381

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343381) has the molecular formula C26H26F5N9O5 and a molecular weight of 639.54 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177343381
• Molecular Formula: C26H26F5N9O5
• Molecular Weight: 639.54 g/mol
• Exact Mass: 639.20
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cc4noc(=O)[nH]4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H26F5N9O5/c1-12-19(39-45-37-12)21(41)36-20(14-2-4-25(27,28)5-3-14)15-11-40-18(33-15)6-13(10-32-40)7-24(9-17-35-23(43)44-38-17)8-16(26(29,30)31)34-22(24)42/h6,10-11,14,16,20H,2-5,7-9H2,1H3,(H,34,42)(H,36,41)(H,35,38,43)/t16-,20-,24-/m0/s1
• InChIKey: WDLSEUZNYAMUNX-YFBXQHAESA-N
• XLogP: 2.62
• TPSA: 186.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 177343381) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cc4noc(=O)[nH]4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is WDLSEUZNYAMUNX-YFBXQHAESA-N. The full InChI is InChI=1S/C26H26F5N9O5/c1-12-19(39-45-37-12)21(41)36-20(14-2-4-25(27,28)5-3-14)15-11-40-18(33-15)6-13(10-32-40)7-24(9-17-35-23(43)44-38-17)8-16(26(29,30)31)34-22(24)42/h6,10-11,14,16,20H,2-5,7-9H2,1H3,(H,34,42)(H,36,41)(H,35,38,43)/t16-,20-,24-/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 639.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177343381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).