methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C33H39N11O4 — CID 153450080

IUPACmethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)N4CCOCC4)CC3)nn2)C1
InChIInChI=1S/C33H39N11O4/c1-47-33(46)36-17-21-12-24(13-21)38-28-15-29(31-7-6-26-14-22(16-34)18-37-44(26)31)35-19-27(28)30-20-43(41-40-30)25-4-2-23(3-5-25)39-32(45)42-8-10-48-11-9-42/h6-7,14-15,18-21,23-25H,2-5,8-13,17H2,1H3,(H,35,38)(H,36,46)(H,39,45)
InChIKeyYAEBYXHZLQHTHT-UHFFFAOYSA-N
MW653.75 g/mol
LogP3.60
Rot. Bonds8

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 153450080) has the molecular formula C33H39N11O4 and a molecular weight of 653.75 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
PubChem CID153450080
Molecular FormulaC33H39N11O4
Molecular Weight653.75 g/mol
Exact Mass653.32
IUPAC Namemethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)N4CCOCC4)CC3)nn2)C1
InChIInChI=1S/C33H39N11O4/c1-47-33(46)36-17-21-12-24(13-21)38-28-15-29(31-7-6-26-14-22(16-34)18-37-44(26)31)35-19-27(28)30-20-43(41-40-30)25-4-2-23(3-5-25)39-32(45)42-8-10-48-11-9-42/h6-7,14-15,18-21,23-25H,2-5,8-13,17H2,1H3,(H,35,38)(H,36,46)(H,39,45)
InChIKeyYAEBYXHZLQHTHT-UHFFFAOYSA-N
XLogP3.60
TPSA176.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 153450080) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)N4CCOCC4)CC3)nn2)C1.
What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is YAEBYXHZLQHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N11O4/c1-47-33(46)36-17-21-12-24(13-21)38-28-15-29(31-7-6-26-14-22(16-34)18-37-44(26)31)35-19-27(28)30-20-43(41-40-30)25-4-2-23(3-5-25)39-32(45)42-8-10-48-11-9-42/h6-7,14-15,18-21,23-25H,2-5,8-13,17H2,1H3,(H,35,38)(H,36,46)(H,39,45).
What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 653.75 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 153450080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).