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

C22H20F8N8O3 — CID 154984068

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)(F)F
InChIInChI=1S/C22H20F8N8O3/c23-20(24)3-1-11(2-4-20)15(34-18(39)16-17(22(28,29)30)36-41-35-16)12-8-38-14(32-12)5-10(6-31-38)7-37-9-13(21(25,26)27)33-19(37)40/h5-6,8,11,13,15H,1-4,7,9H2,(H,33,40)(H,34,39)/t13-,15-/m0/s1
InChIKeySZYMLIREAQIFIF-ZFWWWQNUSA-N
MW596.44 g/mol
LogP3.88
Rot. Bonds6

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-(trifluoromethyl)-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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 154984068) has the molecular formula C22H20F8N8O3 and a molecular weight of 596.44 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-(trifluoromethyl)-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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide
PubChem CID154984068
Molecular FormulaC22H20F8N8O3
Molecular Weight596.44 g/mol
Exact Mass596.15
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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)(F)F
InChIInChI=1S/C22H20F8N8O3/c23-20(24)3-1-11(2-4-20)15(34-18(39)16-17(22(28,29)30)36-41-35-16)12-8-38-14(32-12)5-10(6-31-38)7-37-9-13(21(25,26)27)33-19(37)40/h5-6,8,11,13,15H,1-4,7,9H2,(H,33,40)(H,34,39)/t13-,15-/m0/s1
InChIKeySZYMLIREAQIFIF-ZFWWWQNUSA-N
XLogP3.88
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.44
LogP ≤ 53.88
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-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide (CID 154984068) 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-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide is O=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)(F)F.
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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is SZYMLIREAQIFIF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H20F8N8O3/c23-20(24)3-1-11(2-4-20)15(34-18(39)16-17(22(28,29)30)36-41-35-16)12-8-38-14(32-12)5-10(6-31-38)7-37-9-13(21(25,26)27)33-19(37)40/h5-6,8,11,13,15H,1-4,7,9H2,(H,33,40)(H,34,39)/t13-,15-/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-(trifluoromethyl)-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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 596.44 g/mol, XLogP of 3.88, 6 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-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 154984068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).