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

C27H28F8N6O3 — CID 166499970

IUPAC5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1CC(F)(F)F
InChIInChI=1S/C27H28F8N6O3/c28-25(29)6-3-13(4-7-25)20(23-16(10-27(33,34)35)22(24(36)43)40-44-23)17-12-41-18(38-17)9-15(11-37-41)21(14-1-2-14)39-19(42)5-8-26(30,31)32/h9,11-14,20-21H,1-8,10H2,(H2,36,43)(H,39,42)/t20-,21+/m0/s1
InChIKeyBTQMEPQEHOPZMT-LEWJYISDSA-N
MW636.54 g/mol
LogP5.79
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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide (PubChem CID 166499970) has the molecular formula C27H28F8N6O3 and a molecular weight of 636.54 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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
PubChem CID166499970
Molecular FormulaC27H28F8N6O3
Molecular Weight636.54 g/mol
Exact Mass636.21
IUPAC Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
SMILESNC(=O)c1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1CC(F)(F)F
InChIInChI=1S/C27H28F8N6O3/c28-25(29)6-3-13(4-7-25)20(23-16(10-27(33,34)35)22(24(36)43)40-44-23)17-12-41-18(38-17)9-15(11-37-41)21(14-1-2-14)39-19(42)5-8-26(30,31)32/h9,11-14,20-21H,1-8,10H2,(H2,36,43)(H,39,42)/t20-,21+/m0/s1
InChIKeyBTQMEPQEHOPZMT-LEWJYISDSA-N
XLogP5.79
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 55.79
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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide (CID 166499970) is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide is NC(=O)c1noc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)c1CC(F)(F)F.
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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is BTQMEPQEHOPZMT-LEWJYISDSA-N. The full InChI is InChI=1S/C27H28F8N6O3/c28-25(29)6-3-13(4-7-25)20(23-16(10-27(33,34)35)22(24(36)43)40-44-23)17-12-41-18(38-17)9-15(11-37-41)21(14-1-2-14)39-19(42)5-8-26(30,31)32/h9,11-14,20-21H,1-8,10H2,(H2,36,43)(H,39,42)/t20-,21+/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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 636.54 g/mol, XLogP of 5.79, 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-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166499970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).