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

C26H32F2N8O3 — CID 168729740

IUPAC4-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
SMILESC[C@@H]1CCCN(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C4CC4)C4CCC(F)(F)CC4)nc3c2)C(=O)N1
InChIInChI=1S/C26H32F2N8O3/c1-15-3-2-10-35(25(38)30-15)13-16-11-20-31-19(14-36(20)29-12-16)21(18-6-8-26(27,28)9-7-18)32-24(37)23-22(17-4-5-17)33-39-34-23/h11-12,14-15,17-18,21H,2-10,13H2,1H3,(H,30,38)(H,32,37)/t15-,21+/m1/s1
InChIKeyJWJCKCLFNYNOLR-VFNWGFHPSA-N
MW542.59 g/mol
LogP3.98
Rot. Bonds7

About 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

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 (PubChem CID 168729740) has the molecular formula C26H32F2N8O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID168729740
Molecular FormulaC26H32F2N8O3
Molecular Weight542.59 g/mol
Exact Mass542.26
IUPAC Name4-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
SMILESC[C@@H]1CCCN(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C4CC4)C4CCC(F)(F)CC4)nc3c2)C(=O)N1
InChIInChI=1S/C26H32F2N8O3/c1-15-3-2-10-35(25(38)30-15)13-16-11-20-31-19(14-36(20)29-12-16)21(18-6-8-26(27,28)9-7-18)32-24(37)23-22(17-4-5-17)33-39-34-23/h11-12,14-15,17-18,21H,2-10,13H2,1H3,(H,30,38)(H,32,37)/t15-,21+/m1/s1
InChIKeyJWJCKCLFNYNOLR-VFNWGFHPSA-N
XLogP3.98
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-(4,4-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 157030547
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-[(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
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 157031400
4-cyclopropyl-N-[(S)-[7-[cyclopropyl-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 167245369
4-cyclopropyl-N-[(S)-[7-[(R)-cyclopropyl-[[(3R)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 157031011
4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 166825333
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343390
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343583
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-(3-hydroxymorpholin-4-yl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343660
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343645
4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 168861739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCCN(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C4CC4)C4CCC(F)(F)CC4)nc3c2)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is JWJCKCLFNYNOLR-VFNWGFHPSA-N. The full InChI is InChI=1S/C26H32F2N8O3/c1-15-3-2-10-35(25(38)30-15)13-16-11-20-31-19(14-36(20)29-12-16)21(18-6-8-26(27,28)9-7-18)32-24(37)23-22(17-4-5-17)33-39-34-23/h11-12,14-15,17-18,21H,2-10,13H2,1H3,(H,30,38)(H,32,37)/t15-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).