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

C28H33F5N6O4 — CID 166500008

IUPAC5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide
SMILESCC(C)Oc1c(C(N)=O)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F5N6O4/c1-14(2)42-25-23(26(34)41)38-43-24(25)21(15-5-8-27(29,30)9-6-15)18-13-39-19(36-18)11-17(12-35-39)22(16-3-4-16)37-20(40)7-10-28(31,32)33/h11-16,21-22H,3-10H2,1-2H3,(H2,34,41)(H,37,40)/t21-,22+/m0/s1
InChIKeyUCBYDWLXEUGRQK-FCHUYYIVSA-N
MW612.60 g/mol
LogP5.47
Rot. Bonds11

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

5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide (PubChem CID 166500008) has the molecular formula C28H33F5N6O4 and a molecular weight of 612.60 g/mol. Its IUPAC name is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide
PubChem CID166500008
Molecular FormulaC28H33F5N6O4
Molecular Weight612.60 g/mol
Exact Mass612.25
IUPAC Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide
SMILESCC(C)Oc1c(C(N)=O)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F5N6O4/c1-14(2)42-25-23(26(34)41)38-43-24(25)21(15-5-8-27(29,30)9-6-15)18-13-39-19(36-18)11-17(12-35-39)22(16-3-4-16)37-20(40)7-10-28(31,32)33/h11-16,21-22H,3-10H2,1-2H3,(H2,34,41)(H,37,40)/t21-,22+/m0/s1
InChIKeyUCBYDWLXEUGRQK-FCHUYYIVSA-N
XLogP5.47
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide (CID 166500008) is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide is CC(C)Oc1c(C(N)=O)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide?
The InChIKey is UCBYDWLXEUGRQK-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H33F5N6O4/c1-14(2)42-25-23(26(34)41)38-43-24(25)21(15-5-8-27(29,30)9-6-15)18-13-39-19(36-18)11-17(12-35-39)22(16-3-4-16)37-20(40)7-10-28(31,32)33/h11-16,21-22H,3-10H2,1-2H3,(H2,34,41)(H,37,40)/t21-,22+/m0/s1.
What are the key properties of 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide?
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide has a molecular weight of 612.60 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yloxy-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166500008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).