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

C39H48N12O4 — CID 121339224

IUPACtert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(-c7cnn(C8CCN(C(=O)OC(C)(C)C)CC8)c7)nn56)c4c3)cn2)CC1
InChIInChI=1S/C39H48N12O4/c1-38(2,3)54-36(52)46-13-9-29(10-14-46)48-23-27(19-42-48)26-17-34-33(40-18-26)22-44-50(34)25-31-21-41-35-8-7-32(45-51(31)35)28-20-43-49(24-28)30-11-15-47(16-12-30)37(53)55-39(4,5)6/h7-8,17-24,29-30H,9-16,25H2,1-6H3
InChIKeyMICXHYSULDEXKU-UHFFFAOYSA-N
MW748.89 g/mol
LogP6.39
Rot. Bonds6

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

tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 121339224) has the molecular formula C39H48N12O4 and a molecular weight of 748.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID121339224
Molecular FormulaC39H48N12O4
Molecular Weight748.89 g/mol
Exact Mass748.39
IUPAC Nametert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(-c7cnn(C8CCN(C(=O)OC(C)(C)C)CC8)c7)nn56)c4c3)cn2)CC1
InChIInChI=1S/C39H48N12O4/c1-38(2,3)54-36(52)46-13-9-29(10-14-46)48-23-27(19-42-48)26-17-34-33(40-18-26)22-44-50(34)25-31-21-41-35-8-7-32(45-51(31)35)28-20-43-49(24-28)30-11-15-47(16-12-30)37(53)55-39(4,5)6/h7-8,17-24,29-30H,9-16,25H2,1-6H3
InChIKeyMICXHYSULDEXKU-UHFFFAOYSA-N
XLogP6.39
TPSA155.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 121339224) is tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(-c7cnn(C8CCN(C(=O)OC(C)(C)C)CC8)c7)nn56)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is MICXHYSULDEXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N12O4/c1-38(2,3)54-36(52)46-13-9-29(10-14-46)48-23-27(19-42-48)26-17-34-33(40-18-26)22-44-50(34)25-31-21-41-35-8-7-32(45-51(31)35)28-20-43-49(24-28)30-11-15-47(16-12-30)37(53)55-39(4,5)6/h7-8,17-24,29-30H,9-16,25H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 748.89 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121339224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).