5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide

C28H31F7N8O2 — CID 166500056

About 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide

5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide (PubChem CID 166500056) has the molecular formula C28H31F7N8O2 and a molecular weight of 644.60 g/mol. Its IUPAC name is 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
• PubChem CID: 166500056
• Molecular Formula: C28H31F7N8O2
• Molecular Weight: 644.60 g/mol
• Exact Mass: 644.25
• IUPAC Name: 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
• SMILES: NC(=O)c1nn(CC(F)(F)F)nc1[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H31F7N8O2/c29-26(30)5-3-15(4-6-26)21(23-24(25(36)45)41-43(40-23)13-28(33,34)35)18-12-42-19(38-18)8-17(11-37-42)22(16-1-2-16)39-20(44)7-14-9-27(31,32)10-14/h8,11-12,14-16,21-22H,1-7,9-10,13H2,(H2,36,45)(H,39,44)/t21-,22?/m0/s1
• InChIKey: SZBUJUJYOVOLTI-HMTLIYDFSA-N
• XLogP: 4.94
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.60
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The IUPAC name of 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide (CID 166500056) is 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

What is the SMILES notation for 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The canonical SMILES for 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide is NC(=O)c1nn(CC(F)(F)F)nc1[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The InChIKey is SZBUJUJYOVOLTI-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H31F7N8O2/c29-26(30)5-3-15(4-6-26)21(23-24(25(36)45)41-43(40-23)13-28(33,34)35)18-12-42-19(38-18)8-17(11-37-42)22(16-1-2-16)39-20(44)7-14-9-27(31,32)10-14/h8,11-12,14-16,21-22H,1-7,9-10,13H2,(H2,36,45)(H,39,44)/t21-,22?/m0/s1.

What are the key properties of 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide has a molecular weight of 644.60 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 166500056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).