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

C28H33F5N6O3 — CID 166499902

IUPAC5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)c1c(C(N)=O)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F5N6O3/c1-14(2)21-24(26(34)41)38-42-25(21)22(15-5-8-27(29,30)9-6-15)18-13-39-19(36-18)11-17(12-35-39)23(16-3-4-16)37-20(40)7-10-28(31,32)33/h11-16,22-23H,3-10H2,1-2H3,(H2,34,41)(H,37,40)/t22-,23+/m0/s1
InChIKeySAMYVLARHHHMSA-XZOQPEGZSA-N
MW596.60 g/mol
LogP5.81
Rot. Bonds10

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-yl-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-yl-1,2-oxazole-3-carboxamide (PubChem CID 166499902) has the molecular formula C28H33F5N6O3 and a molecular weight of 596.60 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-yl-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-yl-1,2-oxazole-3-carboxamide
PubChem CID166499902
Molecular FormulaC28H33F5N6O3
Molecular Weight596.60 g/mol
Exact Mass596.25
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-yl-1,2-oxazole-3-carboxamide
SMILESCC(C)c1c(C(N)=O)noc1[C@H](c1cn2ncc([C@H](NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F5N6O3/c1-14(2)21-24(26(34)41)38-42-25(21)22(15-5-8-27(29,30)9-6-15)18-13-39-19(36-18)11-17(12-35-39)23(16-3-4-16)37-20(40)7-10-28(31,32)33/h11-16,22-23H,3-10H2,1-2H3,(H2,34,41)(H,37,40)/t22-,23+/m0/s1
InChIKeySAMYVLARHHHMSA-XZOQPEGZSA-N
XLogP5.81
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-yl-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-yl-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-yl-1,2-oxazole-3-carboxamide (CID 166499902) 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-yl-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-yl-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-yl-1,2-oxazole-3-carboxamide is CC(C)c1c(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-yl-1,2-oxazole-3-carboxamide?
The InChIKey is SAMYVLARHHHMSA-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H33F5N6O3/c1-14(2)21-24(26(34)41)38-42-25(21)22(15-5-8-27(29,30)9-6-15)18-13-39-19(36-18)11-17(12-35-39)23(16-3-4-16)37-20(40)7-10-28(31,32)33/h11-16,22-23H,3-10H2,1-2H3,(H2,34,41)(H,37,40)/t22-,23+/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-yl-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-yl-1,2-oxazole-3-carboxamide has a molecular weight of 596.60 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166499902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).