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

C29H31F5N10O3 — CID 177343390

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

4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343390) has the molecular formula C29H31F5N10O3 and a molecular weight of 662.62 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177343390
• Molecular Formula: C29H31F5N10O3
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.25
• IUPAC Name: 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cn1cc(C[C@]2(Cc3cnn4cc([C@@H](NC(=O)c5nonc5C5CC5)C5CCC(F)(F)CC5)nc4c3)C[C@@H](C(F)(F)F)NC2=O)nn1
• InChI: InChI=1S/C29H31F5N10O3/c1-43-13-18(39-42-43)10-27(11-20(29(32,33)34)37-26(27)46)9-15-8-21-36-19(14-44(21)35-12-15)22(17-4-6-28(30,31)7-5-17)38-25(45)24-23(16-2-3-16)40-47-41-24/h8,12-14,16-17,20,22H,2-7,9-11H2,1H3,(H,37,46)(H,38,45)/t20-,22-,27+/m0/s1
• InChIKey: NAIOCXDBXZAZPR-DVBNTOJCSA-N
• XLogP: 3.64
• TPSA: 158.02 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	662.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 177343390) is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is Cn1cc(C[C@]2(Cc3cnn4cc([C@@H](NC(=O)c5nonc5C5CC5)C5CCC(F)(F)CC5)nc4c3)C[C@@H](C(F)(F)F)NC2=O)nn1.

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

The InChIKey is NAIOCXDBXZAZPR-DVBNTOJCSA-N. The full InChI is InChI=1S/C29H31F5N10O3/c1-43-13-18(39-42-43)10-27(11-20(29(32,33)34)37-26(27)46)9-15-8-21-36-19(14-44(21)35-12-15)22(17-4-6-28(30,31)7-5-17)38-25(45)24-23(16-2-3-16)40-47-41-24/h8,12-14,16-17,20,22H,2-7,9-11H2,1H3,(H,37,46)(H,38,45)/t20-,22-,27+/m0/s1.

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

4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 662.62 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177343390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).