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

C27H31F5N6O3 — CID 157031044

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

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide (PubChem CID 157031044) has the molecular formula C27H31F5N6O3 and a molecular weight of 582.57 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]-2,4-dimethyl-1,3-oxazole-5-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• PubChem CID: 157031044
• Molecular Formula: C27H31F5N6O3
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• SMILES: Cc1nc(C)c(C(=O)N[C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)o1
• InChI: InChI=1S/C27H31F5N6O3/c1-14-24(41-15(2)34-14)25(40)37-23(17-5-8-26(28,29)9-6-17)19-13-38-20(35-19)11-18(12-33-38)22(16-3-4-16)36-21(39)7-10-27(30,31)32/h11-13,16-17,22-23H,3-10H2,1-2H3,(H,36,39)(H,37,40)/t22-,23+/m1/s1
• InChIKey: COIKFZCYOSWPAK-PKTZIBPZSA-N
• XLogP: 5.54
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	5.54
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]-2,4-dimethyl-1,3-oxazole-5-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide (CID 157031044) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,4-dimethyl-1,3-oxazole-5-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]-2,4-dimethyl-1,3-oxazole-5-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]-2,4-dimethyl-1,3-oxazole-5-carboxamide is Cc1nc(C)c(C(=O)N[C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)o1.

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]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

The InChIKey is COIKFZCYOSWPAK-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H31F5N6O3/c1-14-24(41-15(2)34-14)25(40)37-23(17-5-8-26(28,29)9-6-17)19-13-38-20(35-19)11-18(12-33-38)22(16-3-4-16)36-21(39)7-10-27(30,31)32/h11-13,16-17,22-23H,3-10H2,1-2H3,(H,36,39)(H,37,40)/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]-2,4-dimethyl-1,3-oxazole-5-carboxamide?

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide has a molecular weight of 582.57 g/mol, XLogP of 5.54, 9 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]-2,4-dimethyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 157031044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).