(2S)-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]pyrrolidine-2-carboxamide

C26H30N8O2 — CID 138491010

IUPAC(2S)-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]pyrrolidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C26H30N8O2/c1-32(2)14-5-8-24(35)33-15-4-7-23(33)26(36)28-12-9-18-16-20-19(10-13-27-25(20)31-18)21-17-30-34-22(21)6-3-11-29-34/h3,5-6,8,10-11,13,16-17,23H,4,7,9,12,14-15H2,1-2H3,(H,27,31)(H,28,36)/b8-5+/t23-/m0/s1
InChIKeyBHDLEDZNDSWKRP-GPVJQRHHSA-N
MW486.58 g/mol
LogP2.04
Rot. Bonds8

About (2S)-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]pyrrolidine-2-carboxamide

(2S)-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]pyrrolidine-2-carboxamide (PubChem CID 138491010) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S)-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-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]pyrrolidine-2-carboxamide
PubChem CID138491010
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name(2S)-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]pyrrolidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C26H30N8O2/c1-32(2)14-5-8-24(35)33-15-4-7-23(33)26(36)28-12-9-18-16-20-19(10-13-27-25(20)31-18)21-17-30-34-22(21)6-3-11-29-34/h3,5-6,8,10-11,13,16-17,23H,4,7,9,12,14-15H2,1-2H3,(H,27,31)(H,28,36)/b8-5+/t23-/m0/s1
InChIKeyBHDLEDZNDSWKRP-GPVJQRHHSA-N
XLogP2.04
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-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]pyrrolidine-2-carboxamide (CID 138491010) is (2S)-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-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]pyrrolidine-2-carboxamide is CN(C)C/C=C/C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2S)-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]pyrrolidine-2-carboxamide?
The InChIKey is BHDLEDZNDSWKRP-GPVJQRHHSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-32(2)14-5-8-24(35)33-15-4-7-23(33)26(36)28-12-9-18-16-20-19(10-13-27-25(20)31-18)21-17-30-34-22(21)6-3-11-29-34/h3,5-6,8,10-11,13,16-17,23H,4,7,9,12,14-15H2,1-2H3,(H,27,31)(H,28,36)/b8-5+/t23-/m0/s1.
What are the key properties of (2S)-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]pyrrolidine-2-carboxamide?
(2S)-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]pyrrolidine-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138491010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).