2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide

C28H34F5N7O2 — CID 166500701

About 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide

2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide (PubChem CID 166500701) has the molecular formula C28H34F5N7O2 and a molecular weight of 595.62 g/mol. Its IUPAC name is 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
• PubChem CID: 166500701
• Molecular Formula: C28H34F5N7O2
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.27
• IUPAC Name: 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
• SMILES: CC(C)n1c(C(N)=O)cnc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H34F5N7O2/c1-15(2)40-20(25(34)42)13-35-26(40)23(16-5-8-27(29,30)9-6-16)19-14-39-21(37-19)11-18(12-36-39)24(17-3-4-17)38-22(41)7-10-28(31,32)33/h11-17,23-24H,3-10H2,1-2H3,(H2,34,42)(H,38,41)/t23-,24+/m0/s1
• InChIKey: JJBZRGGWFPESED-BJKOFHAPSA-N
• XLogP: 5.47
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide (CID 166500701) is 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide.

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

The canonical SMILES for 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide is CC(C)n1c(C(N)=O)cnc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is JJBZRGGWFPESED-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H34F5N7O2/c1-15(2)40-20(25(34)42)13-35-26(40)23(16-5-8-27(29,30)9-6-16)19-14-39-21(37-19)11-18(12-36-39)24(17-3-4-17)38-22(41)7-10-28(31,32)33/h11-17,23-24H,3-10H2,1-2H3,(H2,34,42)(H,38,41)/t23-,24+/m0/s1.

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

2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 166500701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).