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

C22H21F7N8O3 — CID 154984172

IUPACN-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(NC(c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)F
InChIInChI=1S/C22H21F7N8O3/c23-18(24)16-17(35-40-34-16)19(38)33-15(11-1-3-21(25,26)4-2-11)12-8-37-14(31-12)5-10(6-30-37)7-36-9-13(22(27,28)29)32-20(36)39/h5-6,8,11,13,15,18H,1-4,7,9H2,(H,32,39)(H,33,38)/t13-,15?/m0/s1
InChIKeyLJVDOAOYLCESAI-CFMCSPIPSA-N
MW578.45 g/mol
LogP3.80
Rot. Bonds7

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

N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 154984172) has the molecular formula C22H21F7N8O3 and a molecular weight of 578.45 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
PubChem CID154984172
Molecular FormulaC22H21F7N8O3
Molecular Weight578.45 g/mol
Exact Mass578.16
IUPAC NameN-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESO=C(NC(c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)F
InChIInChI=1S/C22H21F7N8O3/c23-18(24)16-17(35-40-34-16)19(38)33-15(11-1-3-21(25,26)4-2-11)12-8-37-14(31-12)5-10(6-30-37)7-36-9-13(22(27,28)29)32-20(36)39/h5-6,8,11,13,15,18H,1-4,7,9H2,(H,32,39)(H,33,38)/t13-,15?/m0/s1
InChIKeyLJVDOAOYLCESAI-CFMCSPIPSA-N
XLogP3.80
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
CID 154984128
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide
CID 154984031
N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-methylcyclopropyl)-1,2-oxazole-4-carboxamide
CID 154984040
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 177343638
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417785
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide
CID 154987794
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide
CID 154642688
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide
CID 154987823
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4R)-4-methyl-2-oxo-1,3-diazepan-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 168729740
N-[(S)-[7-[[(3S,5S)-3-(aminomethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropyl-1,2,5-oxadiazole-3-carboxamide
CID 177343542
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-ethoxy-1-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417861
N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 168845709

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide (CID 154984172) is N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-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-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide is O=C(NC(c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C(F)F.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LJVDOAOYLCESAI-CFMCSPIPSA-N. The full InChI is InChI=1S/C22H21F7N8O3/c23-18(24)16-17(35-40-34-16)19(38)33-15(11-1-3-21(25,26)4-2-11)12-8-37-14(31-12)5-10(6-30-37)7-36-9-13(22(27,28)29)32-20(36)39/h5-6,8,11,13,15,18H,1-4,7,9H2,(H,32,39)(H,33,38)/t13-,15?/m0/s1.
What are the key properties of N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide?
N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 578.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 154984172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).