N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C24H27F5N8O3 — CID 154642651

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)c1nonc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H27F5N8O3/c1-12(2)18-20(35-40-34-18)21(38)33-19(14-3-5-23(25,26)6-4-14)15-10-37-17(31-15)7-13(8-30-37)9-36-11-16(24(27,28)29)32-22(36)39/h7-8,10,12,14,16,19H,3-6,9,11H2,1-2H3,(H,32,39)(H,33,38)/t16-,19-/m0/s1
InChIKeyMLMTVMZWBBFCPF-LPHOPBHVSA-N
MW570.52 g/mol
LogP3.99
Rot. Bonds7

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 154642651) has the molecular formula C24H27F5N8O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
PubChem CID154642651
Molecular FormulaC24H27F5N8O3
Molecular Weight570.52 g/mol
Exact Mass570.21
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)c1nonc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C24H27F5N8O3/c1-12(2)18-20(35-40-34-18)21(38)33-19(14-3-5-23(25,26)6-4-14)15-10-37-17(31-15)7-13(8-30-37)9-36-11-16(24(27,28)29)32-22(36)39/h7-8,10,12,14,16,19H,3-6,9,11H2,1-2H3,(H,32,39)(H,33,38)/t16-,19-/m0/s1
InChIKeyMLMTVMZWBBFCPF-LPHOPBHVSA-N
XLogP3.99
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-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)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 154642651) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is CC(C)c1nonc1C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MLMTVMZWBBFCPF-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H27F5N8O3/c1-12(2)18-20(35-40-34-18)21(38)33-19(14-3-5-23(25,26)6-4-14)15-10-37-17(31-15)7-13(8-30-37)9-36-11-16(24(27,28)29)32-22(36)39/h7-8,10,12,14,16,19H,3-6,9,11H2,1-2H3,(H,32,39)(H,33,38)/t16-,19-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 3.99, 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)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 154642651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).