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

C28H33F5N6O3 — CID 166499868

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

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 166499868) has the molecular formula C28H33F5N6O3 and a molecular weight of 596.60 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]-5-propan-2-yl-1,3-oxazole-4-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]-5-propan-2-yl-1,3-oxazole-4-carboxamide
• PubChem CID: 166499868
• Molecular Formula: C28H33F5N6O3
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.25
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
• SMILES: CC(C)c1ocnc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H33F5N6O3/c1-15(2)25-24(34-14-42-25)26(41)38-23(17-5-8-27(29,30)9-6-17)19-13-39-20(36-19)11-18(12-35-39)22(16-3-4-16)37-21(40)7-10-28(31,32)33/h11-17,22-23H,3-10H2,1-2H3,(H,37,40)(H,38,41)/t22-,23+/m1/s1
• InChIKey: BUOOSONIJCJWBX-PKTZIBPZSA-N
• XLogP: 6.05
• TPSA: 114.42 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	596.60
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-5-propan-2-yl-1,3-oxazole-4-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]-5-propan-2-yl-1,3-oxazole-4-carboxamide (CID 166499868) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3-oxazole-4-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]-5-propan-2-yl-1,3-oxazole-4-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]-5-propan-2-yl-1,3-oxazole-4-carboxamide is CC(C)c1ocnc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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]-5-propan-2-yl-1,3-oxazole-4-carboxamide?

The InChIKey is BUOOSONIJCJWBX-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H33F5N6O3/c1-15(2)25-24(34-14-42-25)26(41)38-23(17-5-8-27(29,30)9-6-17)19-13-39-20(36-19)11-18(12-35-39)22(16-3-4-16)37-21(40)7-10-28(31,32)33/h11-17,22-23H,3-10H2,1-2H3,(H,37,40)(H,38,41)/t22-,23+/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]-5-propan-2-yl-1,3-oxazole-4-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 596.60 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166499868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).