tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate

C44H61F3N8O3 — CID 171521626

IUPACtert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C(=O)C5CCN(CC6CCC7(CC6)CCN(C(=O)OC(C)(C)C)CC7)CC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C44H61F3N8O3/c1-29-34(8-7-9-37(29)44(45,46)47)30(2)49-39-35-26-38(48-27-36(35)31(3)50-51-39)53-22-24-54(25-23-53)40(56)33-12-18-52(19-13-33)28-32-10-14-43(15-11-32)16-20-55(21-17-43)41(57)58-42(4,5)6/h7-9,26-27,30,32-33H,10-25,28H2,1-6H3,(H,49,51)/t30-/m1/s1
InChIKeyNXECRNVOQXLPNE-SSEXGKCCSA-N
MW807.02 g/mol
LogP8.40
Rot. Bonds7

About tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 171521626) has the molecular formula C44H61F3N8O3 and a molecular weight of 807.02 g/mol. Its IUPAC name is tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID171521626
Molecular FormulaC44H61F3N8O3
Molecular Weight807.02 g/mol
Exact Mass806.48
IUPAC Nametert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C(=O)C5CCN(CC6CCC7(CC6)CCN(C(=O)OC(C)(C)C)CC7)CC5)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C44H61F3N8O3/c1-29-34(8-7-9-37(29)44(45,46)47)30(2)49-39-35-26-38(48-27-36(35)31(3)50-51-39)53-22-24-54(25-23-53)40(56)33-12-18-52(19-13-33)28-32-10-14-43(15-11-32)16-20-55(21-17-43)41(57)58-42(4,5)6/h7-9,26-27,30,32-33H,10-25,28H2,1-6H3,(H,49,51)/t30-/m1/s1
InChIKeyNXECRNVOQXLPNE-SSEXGKCCSA-N
XLogP8.40
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.02
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

N-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-ylmethyl}acetamide
CID 25065894
US11702418, Example 12-32
CID 156526674
US11702418, Example 12-14
CID 156526931
US11702418, Example 12-60
CID 156526944
US11702418, Example 12-26
CID 156527245
US11702418, Example 12-42
CID 156527312
US11702418, Example 12-16
CID 156527553
US11702418, Example 11-6
CID 156495801
1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 117092266
tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
CID 10282591
tert-butyl N-[1-[5-[2-(2-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate
CID 18176622
N-[[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl]acetamide
CID 25227312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 171521626) is tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCN(C(=O)C5CCN(CC6CCC7(CC6)CCN(C(=O)OC(C)(C)C)CC7)CC5)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is NXECRNVOQXLPNE-SSEXGKCCSA-N. The full InChI is InChI=1S/C44H61F3N8O3/c1-29-34(8-7-9-37(29)44(45,46)47)30(2)49-39-35-26-38(48-27-36(35)31(3)50-51-39)53-22-24-54(25-23-53)40(56)33-12-18-52(19-13-33)28-32-10-14-43(15-11-32)16-20-55(21-17-43)41(57)58-42(4,5)6/h7-9,26-27,30,32-33H,10-25,28H2,1-6H3,(H,49,51)/t30-/m1/s1.
What are the key properties of tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 807.02 g/mol, XLogP of 8.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[4-[4-[4-methyl-1-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 171521626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).