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

C27H26F7N9O4 — CID 177343638

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343638) has the molecular formula C27H26F7N9O4 and a molecular weight of 673.55 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177343638
• Molecular Formula: C27H26F7N9O4
• Molecular Weight: 673.55 g/mol
• Exact Mass: 673.20
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C(F)F)C4CCC(F)(F)CC4)nc3c2)C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C27H26F7N9O4/c1-12-15(40-46-39-12)8-25(9-17(27(32,33)34)37-24(25)45)7-13-6-18-36-16(11-43(18)35-10-13)19(14-2-4-26(30,31)5-3-14)38-23(44)21-20(22(28)29)41-47-42-21/h6,10-11,14,17,19,22H,2-5,7-9H2,1H3,(H,37,45)(H,38,44)/t17-,19-,25+/m0/s1
• InChIKey: XJOIOAMKTVAFCK-FXJWSJNKSA-N
• XLogP: 4.26
• TPSA: 166.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide (CID 177343638) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C(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-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is XJOIOAMKTVAFCK-FXJWSJNKSA-N. The full InChI is InChI=1S/C27H26F7N9O4/c1-12-15(40-46-39-12)8-25(9-17(27(32,33)34)37-24(25)45)7-13-6-18-36-16(11-43(18)35-10-13)19(14-2-4-26(30,31)5-3-14)38-23(44)21-20(22(28)29)41-47-42-21/h6,10-11,14,17,19,22H,2-5,7-9H2,1H3,(H,37,45)(H,38,44)/t17-,19-,25+/m0/s1.

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 673.55 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 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)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177343638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).