N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide

C27H30F8N8O3 — CID 166500461

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 166500461) has the molecular formula C27H30F8N8O3 and a molecular weight of 666.57 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 166500461
• Molecular Formula: C27H30F8N8O3
• Molecular Weight: 666.57 g/mol
• Exact Mass: 666.23
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3ncnn3CCOC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H30F8N8O3/c28-25(29)6-3-16(4-7-25)22(41-24(45)23-36-14-38-42(23)9-10-46-27(33,34)35)18-13-43-19(39-18)11-17(12-37-43)21(15-1-2-15)40-20(44)5-8-26(30,31)32/h11-16,21-22H,1-10H2,(H,40,44)(H,41,45)/t21-,22+/m1/s1
• InChIKey: RONXWJIBAUQHKU-YADHBBJMSA-N
• XLogP: 5.06
• TPSA: 128.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide (CID 166500461) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3ncnn3CCOC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is RONXWJIBAUQHKU-YADHBBJMSA-N. The full InChI is InChI=1S/C27H30F8N8O3/c28-25(29)6-3-16(4-7-25)22(41-24(45)23-36-14-38-42(23)9-10-46-27(33,34)35)18-13-43-19(39-18)11-17(12-37-43)21(15-1-2-15)40-20(44)5-8-26(30,31)32/h11-16,21-22H,1-10H2,(H,40,44)(H,41,45)/t21-,22+/m1/s1.

What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 666.57 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166500461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).