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

C29H30F5N9O3S — CID 177343583

About 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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 177343583) has the molecular formula C29H30F5N9O3S and a molecular weight of 679.68 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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: 177343583
• Molecular Formula: C29H30F5N9O3S
• Molecular Weight: 679.68 g/mol
• Exact Mass: 679.21
• IUPAC Name: 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-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: Cc1nnc(C[C@]2(Cc3cnn4cc([C@@H](NC(=O)c5nonc5C5CC5)C5CCC(F)(F)CC5)nc4c3)C[C@@H](C(F)(F)F)NC2=O)s1
• InChI: InChI=1S/C29H30F5N9O3S/c1-14-39-40-21(47-14)11-27(10-19(29(32,33)34)37-26(27)45)9-15-8-20-36-18(13-43(20)35-12-15)22(17-4-6-28(30,31)7-5-17)38-25(44)24-23(16-2-3-16)41-46-42-24/h8,12-13,16-17,19,22H,2-7,9-11H2,1H3,(H,37,45)(H,38,44)/t19-,22-,27-/m0/s1
• InChIKey: DFPRHJORCCNTNE-JNMBUGSCSA-N
• XLogP: 4.67
• TPSA: 153.09 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	679.68
LogP ≤ 5	4.67
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-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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 177343583) is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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 Cc1nnc(C[C@]2(Cc3cnn4cc([C@@H](NC(=O)c5nonc5C5CC5)C5CCC(F)(F)CC5)nc4c3)C[C@@H](C(F)(F)F)NC2=O)s1.

What is the InChIKey of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-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 DFPRHJORCCNTNE-JNMBUGSCSA-N. The full InChI is InChI=1S/C29H30F5N9O3S/c1-14-39-40-21(47-14)11-27(10-19(29(32,33)34)37-26(27)45)9-15-8-20-36-18(13-43(20)35-12-15)22(17-4-6-28(30,31)7-5-17)38-25(44)24-23(16-2-3-16)41-46-42-24/h8,12-13,16-17,19,22H,2-7,9-11H2,1H3,(H,37,45)(H,38,44)/t19-,22-,27-/m0/s1.

What are the key properties of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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 679.68 g/mol, XLogP of 4.67, 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-[(5-methyl-1,3,4-thiadiazol-2-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 177343583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).