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

C28H28F5N9O3S — CID 177343645

About 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343645) has the molecular formula C28H28F5N9O3S and a molecular weight of 665.65 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 177343645
• Molecular Formula: C28H28F5N9O3S
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.20
• IUPAC Name: 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: O=C(N[C@H](c1cn2ncc(C[C@@]3(Cc4nncs4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C1CC1
• InChI: InChI=1S/C28H28F5N9O3S/c29-27(30)5-3-16(4-6-27)21(38-24(43)23-22(15-1-2-15)40-45-41-23)17-12-42-19(36-17)7-14(11-35-42)8-26(10-20-39-34-13-46-20)9-18(28(31,32)33)37-25(26)44/h7,11-13,15-16,18,21H,1-6,8-10H2,(H,37,44)(H,38,43)/t18-,21-,26-/m0/s1
• InChIKey: JKTVXZHMEJLWJX-JCWFFFCVSA-N
• XLogP: 4.36
• TPSA: 153.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.65
LogP ≤ 5	4.36
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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 177343645) is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is O=C(N[C@H](c1cn2ncc(C[C@@]3(Cc4nncs4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C1CC1.

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

The InChIKey is JKTVXZHMEJLWJX-JCWFFFCVSA-N. The full InChI is InChI=1S/C28H28F5N9O3S/c29-27(30)5-3-16(4-6-27)21(38-24(43)23-22(15-1-2-15)40-45-41-23)17-12-42-19(36-17)7-14(11-35-42)8-26(10-20-39-34-13-46-20)9-18(28(31,32)33)37-25(26)44/h7,11-13,15-16,18,21H,1-6,8-10H2,(H,37,44)(H,38,43)/t18-,21-,26-/m0/s1.

What are the key properties of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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 665.65 g/mol, XLogP of 4.36, 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)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-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 177343645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).