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

C26H31F5N8O2 — CID 166500245

IUPAC5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCn1nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C26H31F5N8O2/c1-2-38-24(22(32)41)36-23(37-38)20(14-5-8-25(27,28)9-6-14)17-13-39-18(34-17)11-16(12-33-39)21(15-3-4-15)35-19(40)7-10-26(29,30)31/h11-15,20-21H,2-10H2,1H3,(H2,32,41)(H,35,40)/t20-,21+/m0/s1
InChIKeyLZPFEYFBXXAQAG-LEWJYISDSA-N
MW582.58 g/mol
LogP4.31
Rot. Bonds10

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

5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide (PubChem CID 166500245) has the molecular formula C26H31F5N8O2 and a molecular weight of 582.58 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]-2-ethyl-1,2,4-triazole-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]-2-ethyl-1,2,4-triazole-3-carboxamide
PubChem CID166500245
Molecular FormulaC26H31F5N8O2
Molecular Weight582.58 g/mol
Exact Mass582.25
IUPAC Name5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide
SMILESCCn1nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)nc1C(N)=O
InChIInChI=1S/C26H31F5N8O2/c1-2-38-24(22(32)41)36-23(37-38)20(14-5-8-25(27,28)9-6-14)17-13-39-18(34-17)11-16(12-33-39)21(15-3-4-15)35-19(40)7-10-26(29,30)31/h11-15,20-21H,2-10H2,1H3,(H2,32,41)(H,35,40)/t20-,21+/m0/s1
InChIKeyLZPFEYFBXXAQAG-LEWJYISDSA-N
XLogP4.31
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.31
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]-2-ethyl-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 166500374
2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 166500701
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 167245093
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1-fluorocyclopropane-1-carboxamide
CID 166500164
N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 167245247
2-(cyclopropylmethyl)-5-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
CID 166500045
2-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 166500207
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]spiro[2.2]pentane-2-carboxamide
CID 167245085
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 167245606
N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 167245263
N-[[2-[(S)-[[(2E)-2-cyano-2-hydroxyiminoacetyl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
CID 167245836
cis-(1R,2S)-N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 166825461

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]-2-ethyl-1,2,4-triazole-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]-2-ethyl-1,2,4-triazole-3-carboxamide (CID 166500245) is 5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-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]-2-ethyl-1,2,4-triazole-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]-2-ethyl-1,2,4-triazole-3-carboxamide is CCn1nc([C@H](c2cn3ncc([C@H](NC(=O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)nc1C(N)=O.
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]-2-ethyl-1,2,4-triazole-3-carboxamide?
The InChIKey is LZPFEYFBXXAQAG-LEWJYISDSA-N. The full InChI is InChI=1S/C26H31F5N8O2/c1-2-38-24(22(32)41)36-23(37-38)20(14-5-8-25(27,28)9-6-14)17-13-39-18(34-17)11-16(12-33-39)21(15-3-4-15)35-19(40)7-10-26(29,30)31/h11-15,20-21H,2-10H2,1H3,(H2,32,41)(H,35,40)/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]-2-ethyl-1,2,4-triazole-3-carboxamide?
5-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 4.31, 10 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]-2-ethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166500245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).