tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate

C31H41F3N8O4 — CID 175812117

IUPACtert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate
SMILESCn1nccc1C(=O)N[C@H](c1cn2ncc(CNC(=O)[C@H]3[C@H](C(F)(F)F)CCCN3C(=O)OC(C)(C)C)cc2n1)C1CCCCC1
InChIInChI=1S/C31H41F3N8O4/c1-30(2,3)46-29(45)41-14-8-11-21(31(32,33)34)26(41)28(44)35-16-19-15-24-38-22(18-42(24)37-17-19)25(20-9-6-5-7-10-20)39-27(43)23-12-13-36-40(23)4/h12-13,15,17-18,20-21,25-26H,5-11,14,16H2,1-4H3,(H,35,44)(H,39,43)/t21-,25+,26-/m1/s1
InChIKeyMBKHQWFLODLQBB-QGUKFAFCSA-N
MW646.72 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 175812117) has the molecular formula C31H41F3N8O4 and a molecular weight of 646.72 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID175812117
Molecular FormulaC31H41F3N8O4
Molecular Weight646.72 g/mol
Exact Mass646.32
IUPAC Nametert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate
SMILESCn1nccc1C(=O)N[C@H](c1cn2ncc(CNC(=O)[C@H]3[C@H](C(F)(F)F)CCCN3C(=O)OC(C)(C)C)cc2n1)C1CCCCC1
InChIInChI=1S/C31H41F3N8O4/c1-30(2,3)46-29(45)41-14-8-11-21(31(32,33)34)26(41)28(44)35-16-19-15-24-38-22(18-42(24)37-17-19)25(20-9-6-5-7-10-20)39-27(43)23-12-13-36-40(23)4/h12-13,15,17-18,20-21,25-26H,5-11,14,16H2,1-4H3,(H,35,44)(H,39,43)/t21-,25+,26-/m1/s1
InChIKeyMBKHQWFLODLQBB-QGUKFAFCSA-N
XLogP4.71
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.72
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate (CID 175812117) is tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate is Cn1nccc1C(=O)N[C@H](c1cn2ncc(CNC(=O)[C@H]3[C@H](C(F)(F)F)CCCN3C(=O)OC(C)(C)C)cc2n1)C1CCCCC1.
What is the InChIKey of tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is MBKHQWFLODLQBB-QGUKFAFCSA-N. The full InChI is InChI=1S/C31H41F3N8O4/c1-30(2,3)46-29(45)41-14-8-11-21(31(32,33)34)26(41)28(44)35-16-19-15-24-38-22(18-42(24)37-17-19)25(20-9-6-5-7-10-20)39-27(43)23-12-13-36-40(23)4/h12-13,15,17-18,20-21,25-26H,5-11,14,16H2,1-4H3,(H,35,44)(H,39,43)/t21-,25+,26-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 646.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[[2-[(S)-cyclohexyl-[(2-methylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-7-yl]methylcarbamoyl]-3-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 175812117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).