4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide

C27H30F5N7O3 — CID 166825333

About 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166825333) has the molecular formula C27H30F5N7O3 and a molecular weight of 595.57 g/mol. Its IUPAC name is 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 166825333
• Molecular Formula: C27H30F5N7O3
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.23
• IUPAC Name: 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc(C(NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C27H30F5N7O3/c28-26(29)8-5-16(6-9-26)22(36-25(41)24-23(15-3-4-15)37-42-38-24)18-13-39-19(34-18)11-17(12-33-39)21(14-1-2-14)35-20(40)7-10-27(30,31)32/h11-16,21-22H,1-10H2,(H,35,40)(H,36,41)/t21-,22?/m1/s1
• InChIKey: NOCQGATVACOYLE-ZMFCMNQTSA-N
• XLogP: 5.20
• TPSA: 127.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (CID 166825333) is 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc(C(NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C1CC1.

What is the InChIKey of 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is NOCQGATVACOYLE-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H30F5N7O3/c28-26(29)8-5-16(6-9-26)22(36-25(41)24-23(15-3-4-15)37-42-38-24)18-13-39-19(34-18)11-17(12-33-39)21(14-1-2-14)35-20(40)7-10-27(30,31)32/h11-16,21-22H,1-10H2,(H,35,40)(H,36,41)/t21-,22?/m1/s1.

What are the key properties of 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?

4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 595.57 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166825333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).