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

C26H28ClN9O2 — CID 121339220

IUPACtert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(Cl)nn56)c4c3)cn2)CC1
InChIInChI=1S/C26H28ClN9O2/c1-26(2,3)38-25(37)33-8-6-19(7-9-33)34-15-18(12-30-34)17-10-22-21(28-11-17)14-31-35(22)16-20-13-29-24-5-4-23(27)32-36(20)24/h4-5,10-15,19H,6-9,16H2,1-3H3
InChIKeySDJIJKFVLQDREO-UHFFFAOYSA-N
MW534.02 g/mol
LogP4.61
Rot. Bonds4

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

tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 121339220) has the molecular formula C26H28ClN9O2 and a molecular weight of 534.02 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID121339220
Molecular FormulaC26H28ClN9O2
Molecular Weight534.02 g/mol
Exact Mass533.21
IUPAC Nametert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(Cl)nn56)c4c3)cn2)CC1
InChIInChI=1S/C26H28ClN9O2/c1-26(2,3)38-25(37)33-8-6-19(7-9-33)34-15-18(12-30-34)17-10-22-21(28-11-17)14-31-35(22)16-20-13-29-24-5-4-23(27)32-36(20)24/h4-5,10-15,19H,6-9,16H2,1-3H3
InChIKeySDJIJKFVLQDREO-UHFFFAOYSA-N
XLogP4.61
TPSA108.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 121339220) is tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4cnn(Cc5cnc6ccc(Cl)nn56)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is SDJIJKFVLQDREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O2/c1-26(2,3)38-25(37)33-8-6-19(7-9-33)34-15-18(12-30-34)17-10-22-21(28-11-17)14-31-35(22)16-20-13-29-24-5-4-23(27)32-36(20)24/h4-5,10-15,19H,6-9,16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 534.02 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121339220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).