(2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C28H32N8O3 — CID 138500161

IUPAC(2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C28H32N8O3/c37-26(6-3-12-34-14-16-39-17-15-34)35-13-2-5-25(35)28(38)30-10-7-20-18-22-21(8-11-29-27(22)33-20)23-19-32-36-24(23)4-1-9-31-36/h1,3-4,6,8-9,11,18-19,25H,2,5,7,10,12-17H2,(H,29,33)(H,30,38)/b6-3+/t25-/m0/s1
InChIKeyYGZVFEAVMKDQGV-XRRTUJGPSA-N
MW528.62 g/mol
LogP1.81
Rot. Bonds8

About (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138500161) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138500161
Molecular FormulaC28H32N8O3
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Name(2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C28H32N8O3/c37-26(6-3-12-34-14-16-39-17-15-34)35-13-2-5-25(35)28(38)30-10-7-20-18-22-21(8-11-29-27(22)33-20)23-19-32-36-24(23)4-1-9-31-36/h1,3-4,6,8-9,11,18-19,25H,2,5,7,10,12-17H2,(H,29,33)(H,30,38)/b6-3+/t25-/m0/s1
InChIKeyYGZVFEAVMKDQGV-XRRTUJGPSA-N
XLogP1.81
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide 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 (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138500161) is (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YGZVFEAVMKDQGV-XRRTUJGPSA-N. The full InChI is InChI=1S/C28H32N8O3/c37-26(6-3-12-34-14-16-39-17-15-34)35-13-2-5-25(35)28(38)30-10-7-20-18-22-21(8-11-29-27(22)33-20)23-19-32-36-24(23)4-1-9-31-36/h1,3-4,6,8-9,11,18-19,25H,2,5,7,10,12-17H2,(H,29,33)(H,30,38)/b6-3+/t25-/m0/s1.
What are the key properties of (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-4-morpholin-4-ylbut-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138500161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).