N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C25H28F5N7O3 — CID 170339968

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H28F5N7O3/c1-2-17-21(36-40-35-17)23(39)33-20(13-5-7-24(26,27)8-6-13)18-12-37-19(32-18)4-3-16(34-37)10-14-9-15(25(28,29)30)11-31-22(14)38/h3-4,12-15,20H,2,5-11H2,1H3,(H,31,38)(H,33,39)/t14?,15-,20+/m1/s1
InChIKeyZLEDTEWSQPKFBG-TVUYYUAGSA-N
MW569.54 g/mol
LogP3.83
Rot. Bonds7

About N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170339968) has the molecular formula C25H28F5N7O3 and a molecular weight of 569.54 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170339968
Molecular FormulaC25H28F5N7O3
Molecular Weight569.54 g/mol
Exact Mass569.22
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H28F5N7O3/c1-2-17-21(36-40-35-17)23(39)33-20(13-5-7-24(26,27)8-6-13)18-12-37-19(32-18)4-3-16(34-37)10-14-9-15(25(28,29)30)11-31-22(14)38/h3-4,12-15,20H,2,5-11H2,1H3,(H,31,38)(H,33,39)/t14?,15-,20+/m1/s1
InChIKeyZLEDTEWSQPKFBG-TVUYYUAGSA-N
XLogP3.83
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxamide
CID 170339906
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 170339696
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yl-1,2-oxazole-4-carboxamide
CID 170340522
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide
CID 170339848
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
CID 170340291
3-(3,3-difluorocyclobutyl)-N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 170340293
5-cyano-N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]thiophene-3-carboxamide
CID 170340057
3-cyclopropyl-N-[(S)-[(1S)-3,3-difluorocyclohexyl]-[6-[[(5S)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 170339892
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339879
N-[2,2-dicyclopropyl-1-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 170340399
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339599
[(S)-(4,4-difluorocyclohexyl)-[6-[[(3R,5S)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]carbamic acid
CID 170339530

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 170339968) is N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ZLEDTEWSQPKFBG-TVUYYUAGSA-N. The full InChI is InChI=1S/C25H28F5N7O3/c1-2-17-21(36-40-35-17)23(39)33-20(13-5-7-24(26,27)8-6-13)18-12-37-19(32-18)4-3-16(34-37)10-14-9-15(25(28,29)30)11-31-22(14)38/h3-4,12-15,20H,2,5-11H2,1H3,(H,31,38)(H,33,39)/t14?,15-,20+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170339968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).