tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C33H33N9O4S — CID 171614827

IUPACtert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C)c3)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nn4)c(C#N)cnc32)cc1
InChIInChI=1S/C33H33N9O4S/c1-20-6-8-25(9-7-20)47(44,45)42-28(22-16-36-39(5)17-22)13-26-30(21(14-34)15-35-31(26)42)27-10-11-29(38-37-27)40-18-23-12-24(19-40)41(23)32(43)46-33(2,3)4/h6-11,13,15-17,23-24H,12,18-19H2,1-5H3
InChIKeyLUWMHKXWCRHMMY-UHFFFAOYSA-N
MW651.75 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614827) has the molecular formula C33H33N9O4S and a molecular weight of 651.75 g/mol. Its IUPAC name is tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID171614827
Molecular FormulaC33H33N9O4S
Molecular Weight651.75 g/mol
Exact Mass651.24
IUPAC Nametert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C)c3)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nn4)c(C#N)cnc32)cc1
InChIInChI=1S/C33H33N9O4S/c1-20-6-8-25(9-7-20)47(44,45)42-28(22-16-36-39(5)17-22)13-26-30(21(14-34)15-35-31(26)42)27-10-11-29(38-37-27)40-18-23-12-24(19-40)41(23)32(43)46-33(2,3)4/h6-11,13,15-17,23-24H,12,18-19H2,1-5H3
InChIKeyLUWMHKXWCRHMMY-UHFFFAOYSA-N
XLogP4.51
TPSA152.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614827) is tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C)c3)cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nn4)c(C#N)cnc32)cc1.
What is the InChIKey of tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is LUWMHKXWCRHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O4S/c1-20-6-8-25(9-7-20)47(44,45)42-28(22-16-36-39(5)17-22)13-26-30(21(14-34)15-35-31(26)42)27-10-11-29(38-37-27)40-18-23-12-24(19-40)41(23)32(43)46-33(2,3)4/h6-11,13,15-17,23-24H,12,18-19H2,1-5H3.
What are the key properties of tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 651.75 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).