[(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]carbamic acid

C27H35F5N6O4 — CID 170340124

IUPAC[(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]carbamic acid
SMILESCN(c1cc2nc([C@@H](NC(=O)O)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O)C1CCOCC1
InChIInChI=1S/C27H35F5N6O4/c1-37(18-4-8-42-9-5-18)21-12-22-34-20(23(35-25(40)41)15-2-6-26(28,29)7-3-15)14-38(22)36-19(21)11-16-10-17(27(30,31)32)13-33-24(16)39/h12,14-18,23,35H,2-11,13H2,1H3,(H,33,39)(H,40,41)/t16?,17-,23+/m1/s1
InChIKeyXLUVNMHJGINKGR-QKBBCMBSSA-N
MW602.61 g/mol
LogP4.34
Rot. Bonds7

About [(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]carbamic acid

[(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]carbamic acid (PubChem CID 170340124) has the molecular formula C27H35F5N6O4 and a molecular weight of 602.61 g/mol. Its IUPAC name is [(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]carbamic acid.

Molecular Properties

Compound Name[(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]carbamic acid
PubChem CID170340124
Molecular FormulaC27H35F5N6O4
Molecular Weight602.61 g/mol
Exact Mass602.26
IUPAC Name[(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]carbamic acid
SMILESCN(c1cc2nc([C@@H](NC(=O)O)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O)C1CCOCC1
InChIInChI=1S/C27H35F5N6O4/c1-37(18-4-8-42-9-5-18)21-12-22-34-20(23(35-25(40)41)15-2-6-26(28,29)7-3-15)14-38(22)36-19(21)11-16-10-17(27(30,31)32)13-33-24(16)39/h12,14-18,23,35H,2-11,13H2,1H3,(H,33,39)(H,40,41)/t16?,17-,23+/m1/s1
InChIKeyXLUVNMHJGINKGR-QKBBCMBSSA-N
XLogP4.34
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.61
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]carbamic acid?
The IUPAC name of [(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]carbamic acid (CID 170340124) is [(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]carbamic acid.
What is the SMILES notation for [(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]carbamic acid?
The canonical SMILES for [(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]carbamic acid is CN(c1cc2nc([C@@H](NC(=O)O)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O)C1CCOCC1.
What is the InChIKey of [(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]carbamic acid?
The InChIKey is XLUVNMHJGINKGR-QKBBCMBSSA-N. The full InChI is InChI=1S/C27H35F5N6O4/c1-37(18-4-8-42-9-5-18)21-12-22-34-20(23(35-25(40)41)15-2-6-26(28,29)7-3-15)14-38(22)36-19(21)11-16-10-17(27(30,31)32)13-33-24(16)39/h12,14-18,23,35H,2-11,13H2,1H3,(H,33,39)(H,40,41)/t16?,17-,23+/m1/s1.
What are the key properties of [(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]carbamic acid?
[(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]carbamic acid has a molecular weight of 602.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]carbamic acid is sourced from PubChem (CID 170340124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).