(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide

C27H32N8O2 — CID 138491311

IUPAC(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C27H32N8O2/c1-33(2)15-6-9-25(36)34-16-4-3-7-24(34)27(37)29-13-10-19-17-21-20(11-14-28-26(21)32-19)22-18-31-35-23(22)8-5-12-30-35/h5-6,8-9,11-12,14,17-18,24H,3-4,7,10,13,15-16H2,1-2H3,(H,28,32)(H,29,37)/b9-6+/t24-/m1/s1
InChIKeyGBFWJIWBIXTABL-CCWPHWCFSA-N
MW500.61 g/mol
LogP2.43
Rot. Bonds8

About (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide

(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide (PubChem CID 138491311) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide
PubChem CID138491311
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C27H32N8O2/c1-33(2)15-6-9-25(36)34-16-4-3-7-24(34)27(37)29-13-10-19-17-21-20(11-14-28-26(21)32-19)22-18-31-35-23(22)8-5-12-30-35/h5-6,8-9,11-12,14,17-18,24H,3-4,7,10,13,15-16H2,1-2H3,(H,28,32)(H,29,37)/b9-6+/t24-/m1/s1
InChIKeyGBFWJIWBIXTABL-CCWPHWCFSA-N
XLogP2.43
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-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 (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide (CID 138491311) is (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide is CN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is GBFWJIWBIXTABL-CCWPHWCFSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-33(2)15-6-9-25(36)34-16-4-3-7-24(34)27(37)29-13-10-19-17-21-20(11-14-28-26(21)32-19)22-18-31-35-23(22)8-5-12-30-35/h5-6,8-9,11-12,14,17-18,24H,3-4,7,10,13,15-16H2,1-2H3,(H,28,32)(H,29,37)/b9-6+/t24-/m1/s1.
What are the key properties of (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide?
(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 138491311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).