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

C27H29F7N8O5 — CID 177343740

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343740) has the molecular formula C27H29F7N8O5 and a molecular weight of 678.57 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177343740
• Molecular Formula: C27H29F7N8O5
• Molecular Weight: 678.57 g/mol
• Exact Mass: 678.21
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide
• SMILES: COCC(=O)N[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C(C)(F)F)C4CCC(F)(F)CC4)nc3c2)C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C27H29F7N8O5/c1-24(28,29)21-20(40-47-41-21)22(44)38-19(14-3-5-26(30,31)6-4-14)15-11-42-17(36-15)7-13(10-35-42)8-25(39-18(43)12-46-2)9-16(27(32,33)34)37-23(25)45/h7,10-11,14,16,19H,3-6,8-9,12H2,1-2H3,(H,37,45)(H,38,44)(H,39,43)/t16-,19-,25+/m0/s1
• InChIKey: ISSJMSVCIOPWLH-RSLCBRBSSA-N
• XLogP: 3.02
• TPSA: 165.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.57
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide (CID 177343740) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide is COCC(=O)N[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C(C)(F)F)C4CCC(F)(F)CC4)nc3c2)C[C@@H](C(F)(F)F)NC1=O.

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

The InChIKey is ISSJMSVCIOPWLH-RSLCBRBSSA-N. The full InChI is InChI=1S/C27H29F7N8O5/c1-24(28,29)21-20(40-47-41-21)22(44)38-19(14-3-5-26(30,31)6-4-14)15-11-42-17(36-15)7-13(10-35-42)8-25(39-18(43)12-46-2)9-16(27(32,33)34)37-23(25)45/h7,10-11,14,16,19H,3-6,8-9,12H2,1-2H3,(H,37,45)(H,38,44)(H,39,43)/t16-,19-,25+/m0/s1.

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 678.57 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177343740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).