tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

C39H38N12O4S — CID 138500309

IUPACtert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)c(C4CC4S(=O)(=O)NCc4cc5c(-c6cnn7ncccc67)ccnc5[nH]4)cnc3[nH]2)C1
InChIInChI=1S/C39H38N12O4S/c1-39(2,3)55-38(52)49-13-9-22(21-49)31-15-27-35(30-20-45-51-33(30)7-5-11-43-51)29(18-41-37(27)48-31)25-16-34(25)56(53,54)46-17-23-14-26-24(8-12-40-36(26)47-23)28-19-44-50-32(28)6-4-10-42-50/h4-8,10-12,14-15,18-20,22,25,34,46H,9,13,16-17,21H2,1-3H3,(H,40,47)(H,41,48)
InChIKeyPRCNINNQILNADK-UHFFFAOYSA-N
MW770.88 g/mol
LogP5.56
Rot. Bonds8

About tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 138500309) has the molecular formula C39H38N12O4S and a molecular weight of 770.88 g/mol. Its IUPAC name is tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID138500309
Molecular FormulaC39H38N12O4S
Molecular Weight770.88 g/mol
Exact Mass770.29
IUPAC Nametert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)c(C4CC4S(=O)(=O)NCc4cc5c(-c6cnn7ncccc67)ccnc5[nH]4)cnc3[nH]2)C1
InChIInChI=1S/C39H38N12O4S/c1-39(2,3)55-38(52)49-13-9-22(21-49)31-15-27-35(30-20-45-51-33(30)7-5-11-43-51)29(18-41-37(27)48-31)25-16-34(25)56(53,54)46-17-23-14-26-24(8-12-40-36(26)47-23)28-19-44-50-32(28)6-4-10-42-50/h4-8,10-12,14-15,18-20,22,25,34,46H,9,13,16-17,21H2,1-3H3,(H,40,47)(H,41,48)
InChIKeyPRCNINNQILNADK-UHFFFAOYSA-N
XLogP5.56
TPSA193.45 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 138500309) is tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)c(C4CC4S(=O)(=O)NCc4cc5c(-c6cnn7ncccc67)ccnc5[nH]4)cnc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PRCNINNQILNADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N12O4S/c1-39(2,3)55-38(52)49-13-9-22(21-49)31-15-27-35(30-20-45-51-33(30)7-5-11-43-51)29(18-41-37(27)48-31)25-16-34(25)56(53,54)46-17-23-14-26-24(8-12-40-36(26)47-23)28-19-44-50-32(28)6-4-10-42-50/h4-8,10-12,14-15,18-20,22,25,34,46H,9,13,16-17,21H2,1-3H3,(H,40,47)(H,41,48).
What are the key properties of tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 770.88 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[2-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methylsulfamoyl]cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138500309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).