[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid

C26H30F4N8O4 — CID 170339845

IUPAC[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2nc(CC3CC(F)(F)CNC3=O)c(NC(=O)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H30F4N8O4/c1-2-37-19(5-8-32-37)23(40)35-21(14-3-6-25(27,28)7-4-14)18-12-38-20(33-18)10-16(34-24(41)42)17(36-38)9-15-11-26(29,30)13-31-22(15)39/h5,8,10,12,14-15,21,34H,2-4,6-7,9,11,13H2,1H3,(H,31,39)(H,35,40)(H,41,42)/t15?,21-/m0/s1
InChIKeyWNMRPXWKNDZVNC-FXMQYSIJSA-N
MW594.57 g/mol
LogP3.65
Rot. Bonds8

About [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid

[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid (PubChem CID 170339845) has the molecular formula C26H30F4N8O4 and a molecular weight of 594.57 g/mol. Its IUPAC name is [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
PubChem CID170339845
Molecular FormulaC26H30F4N8O4
Molecular Weight594.57 g/mol
Exact Mass594.23
IUPAC Name[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
SMILESCCn1nccc1C(=O)N[C@H](c1cn2nc(CC3CC(F)(F)CNC3=O)c(NC(=O)O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H30F4N8O4/c1-2-37-19(5-8-32-37)23(40)35-21(14-3-6-25(27,28)7-4-14)18-12-38-20(33-18)10-16(34-24(41)42)17(36-38)9-15-11-26(29,30)13-31-22(15)39/h5,8,10,12,14-15,21,34H,2-4,6-7,9,11,13H2,1H3,(H,31,39)(H,35,40)(H,41,42)/t15?,21-/m0/s1
InChIKeyWNMRPXWKNDZVNC-FXMQYSIJSA-N
XLogP3.65
TPSA155.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.57
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid with MolForge

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Related Compounds

[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
CID 170340434
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170598855
N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 178065111
N-[(7-chloro-6-methylimidazo[1,2-b]pyridazin-2-yl)-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170598447
N-[(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170598534
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339879
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339599
N-[(S)-(4,4-difluorocyclohexyl)-[7-[methyl(oxan-4-yl)amino]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339826
N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 178065115
N-[(S)-[6-[(5,5-dimethyl-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170397145
N-[(S)-cycloheptyl-[7-[(2-oxopyrrolidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170340223
N-[(4,4-difluorocyclohexyl)-[7-[1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(1,1,2,2,2-pentadeuterioethyl)pyrazole-3-carboxamide
CID 168729751

Frequently Asked Questions

What is the IUPAC name of [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
The IUPAC name of [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid (CID 170339845) is [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid.
What is the SMILES notation for [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
The canonical SMILES for [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid is CCn1nccc1C(=O)N[C@H](c1cn2nc(CC3CC(F)(F)CNC3=O)c(NC(=O)O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
The InChIKey is WNMRPXWKNDZVNC-FXMQYSIJSA-N. The full InChI is InChI=1S/C26H30F4N8O4/c1-2-37-19(5-8-32-37)23(40)35-21(14-3-6-25(27,28)7-4-14)18-12-38-20(33-18)10-16(34-24(41)42)17(36-38)9-15-11-26(29,30)13-31-22(15)39/h5,8,10,12,14-15,21,34H,2-4,6-7,9,11,13H2,1H3,(H,31,39)(H,35,40)(H,41,42)/t15?,21-/m0/s1.
What are the key properties of [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid?
[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid has a molecular weight of 594.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid is sourced from PubChem (CID 170339845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).