2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide

C28H33F5N8O2 — CID 166500045

About 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide

2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide (PubChem CID 166500045) has the molecular formula C28H33F5N8O2 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
• PubChem CID: 166500045
• Molecular Formula: C28H33F5N8O2
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
• SMILES: NC(=O)c1nn(CC2CC2)nc1[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H33F5N8O2/c29-27(30)8-5-16(6-9-27)22(24-25(26(34)43)39-41(38-24)13-15-1-2-15)19-14-40-20(36-19)11-18(12-35-40)23(17-3-4-17)37-21(42)7-10-28(31,32)33/h11-12,14-17,22-23H,1-10,13H2,(H2,34,43)(H,37,42)/t22-,23?/m0/s1
• InChIKey: GGLBWGBCONLBOM-NQCNTLBGSA-N
• XLogP: 4.70
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?

The IUPAC name of 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide (CID 166500045) is 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?

The canonical SMILES for 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide is NC(=O)c1nn(CC2CC2)nc1[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?

The InChIKey is GGLBWGBCONLBOM-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H33F5N8O2/c29-27(30)8-5-16(6-9-27)22(24-25(26(34)43)39-41(38-24)13-15-1-2-15)19-14-40-20(36-19)11-18(12-35-40)23(17-3-4-17)37-21(42)7-10-28(31,32)33/h11-12,14-17,22-23H,1-10,13H2,(H2,34,43)(H,37,42)/t22-,23?/m0/s1.

What are the key properties of 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?

2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 166500045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).