tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C38H50N12O6S — CID 123448447

IUPACtert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILES[H]/N=C/C(N1CC=CC(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)=N1)S(=O)(=O)n1ncc2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc21
InChIInChI=1S/C38H50N12O6S/c1-37(2,3)55-35(51)45-14-9-29(10-15-45)48-24-27(21-41-48)26-18-33-32(40-20-26)23-43-50(33)57(53,54)34(19-39)47-13-7-8-31(44-47)28-22-42-49(25-28)30-11-16-46(17-12-30)36(52)56-38(4,5)6/h7-8,18-25,29-30,34,39H,9-17H2,1-6H3/b39-19+
InChIKeyZMJFLUGKBJFTPG-NNRJCLOKSA-N
MW802.96 g/mol
LogP5.06
Rot. Bonds8

About tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 123448447) has the molecular formula C38H50N12O6S and a molecular weight of 802.96 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID123448447
Molecular FormulaC38H50N12O6S
Molecular Weight802.96 g/mol
Exact Mass802.37
IUPAC Nametert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILES[H]/N=C/C(N1CC=CC(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)=N1)S(=O)(=O)n1ncc2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc21
InChIInChI=1S/C38H50N12O6S/c1-37(2,3)55-35(51)45-14-9-29(10-15-45)48-24-27(21-41-48)26-18-33-32(40-20-26)23-43-50(33)57(53,54)34(19-39)47-13-7-8-31(44-47)28-22-42-49(25-28)30-11-16-46(17-12-30)36(52)56-38(4,5)6/h7-8,18-25,29-30,34,39H,9-17H2,1-6H3/b39-19+
InChIKeyZMJFLUGKBJFTPG-NNRJCLOKSA-N
XLogP5.06
TPSA199.02 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Propan-2-yl 4-[5-(6-methylsulfonyl-3-pyridinyl)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
CID 127048481
(S)-3-methyl-8-(6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-1-(1-(methanesulfonyl)pyrrolidin-3-yl)-1H-imidazol-[4,5-c][1,5]naphthyridin-2(3H)-one
CID 118101711
Tert-butyl 3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]-5-[5-[3-methylbutanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 135286764
Tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
CID 135287101
Tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-[4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 137364685
Tert-butyl 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 137530564
Tert-butyl 3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 137530627
tert-butyl (2R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methylpiperazine-1-carboxylate
CID 172569857
tert-butyl (3S)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
CID 172570097
tert-butyl (3R)-4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-3-methylpiperazine-1-carboxylate
CID 178178940
Tert-butyl 4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264203
Tert-butyl 4-[4-[3-[3-(2,4-difluorophenyl)-5-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167574534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 123448447) is tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is [H]/N=C/C(N1CC=CC(c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)=N1)S(=O)(=O)n1ncc2ncc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cc21.
What is the InChIKey of tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZMJFLUGKBJFTPG-NNRJCLOKSA-N. The full InChI is InChI=1S/C38H50N12O6S/c1-37(2,3)55-35(51)45-14-9-29(10-15-45)48-24-27(21-41-48)26-18-33-32(40-20-26)23-43-50(33)57(53,54)34(19-39)47-13-7-8-31(44-47)28-22-42-49(25-28)30-11-16-46(17-12-30)36(52)56-38(4,5)6/h7-8,18-25,29-30,34,39H,9-17H2,1-6H3/b39-19+.
What are the key properties of tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 802.96 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-imino-1-[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]sulfonylethyl]-3H-pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123448447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).