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

C24H24F7N7O3 — CID 170339696

IUPACN-[(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
SMILESO=C(N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)F
InChIInChI=1S/C24H24F7N7O3/c25-20(26)18-19(37-41-36-18)22(40)34-17(11-3-5-23(27,28)6-4-11)15-10-38-16(33-15)2-1-14(35-38)8-12-7-13(24(29,30)31)9-32-21(12)39/h1-2,10-13,17,20H,3-9H2,(H,32,39)(H,34,40)/t12?,13-,17+/m1/s1
InChIKeyILUQPRXXNVZLLN-SHSDOYLRSA-N
MW591.49 g/mol
LogP4.20
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-(difluoromethyl)-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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170339696) has the molecular formula C24H24F7N7O3 and a molecular weight of 591.49 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-(difluoromethyl)-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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
PubChem CID170339696
Molecular FormulaC24H24F7N7O3
Molecular Weight591.49 g/mol
Exact Mass591.18
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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)F
InChIInChI=1S/C24H24F7N7O3/c25-20(26)18-19(37-41-36-18)22(40)34-17(11-3-5-23(27,28)6-4-11)15-10-38-16(33-15)2-1-14(35-38)8-12-7-13(24(29,30)31)9-32-21(12)39/h1-2,10-13,17,20H,3-9H2,(H,32,39)(H,34,40)/t12?,13-,17+/m1/s1
InChIKeyILUQPRXXNVZLLN-SHSDOYLRSA-N
XLogP4.20
TPSA127.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.49
LogP ≤ 54.20
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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide with MolForge

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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-(difluoromethyl)-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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide (CID 170339696) 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-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide is O=C(N[C@H](c1cn2nc(CC3C[C@@H](C(F)(F)F)CNC3=O)ccc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)F.
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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ILUQPRXXNVZLLN-SHSDOYLRSA-N. The full InChI is InChI=1S/C24H24F7N7O3/c25-20(26)18-19(37-41-36-18)22(40)34-17(11-3-5-23(27,28)6-4-11)15-10-38-16(33-15)2-1-14(35-38)8-12-7-13(24(29,30)31)9-32-21(12)39/h1-2,10-13,17,20H,3-9H2,(H,32,39)(H,34,40)/t12?,13-,17+/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-(difluoromethyl)-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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 591.49 g/mol, XLogP of 4.20, 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-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170339696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).