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(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide

C30H30N8O2 — CID 138491074

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C30H30N8O2/c1-36(2)14-5-9-28(39)34-22-7-3-6-20(16-22)30(40)37-15-11-21(19-37)26-17-24-23(10-13-31-29(24)35-26)25-18-33-38-27(25)8-4-12-32-38/h3-10,12-13,16-18,21H,11,14-15,19H2,1-2H3,(H,31,35)(H,34,39)/b9-5+
InChIKeyAVRAKAQFPAWPGA-WEVVVXLNSA-N
MW534.62 g/mol
LogP3.96
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide (PubChem CID 138491074) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
PubChem CID138491074
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C30H30N8O2/c1-36(2)14-5-9-28(39)34-22-7-3-6-20(16-22)30(40)37-15-11-21(19-37)26-17-24-23(10-13-31-29(24)35-26)25-18-33-38-27(25)8-4-12-32-38/h3-10,12-13,16-18,21H,11,14-15,19H2,1-2H3,(H,31,35)(H,34,39)/b9-5+
InChIKeyAVRAKAQFPAWPGA-WEVVVXLNSA-N
XLogP3.96
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide (CID 138491074) is (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The InChIKey is AVRAKAQFPAWPGA-WEVVVXLNSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-36(2)14-5-9-28(39)34-22-7-3-6-20(16-22)30(40)37-15-11-21(19-37)26-17-24-23(10-13-31-29(24)35-26)25-18-33-38-27(25)8-4-12-32-38/h3-10,12-13,16-18,21H,11,14-15,19H2,1-2H3,(H,31,35)(H,34,39)/b9-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide has a molecular weight of 534.62 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide is sourced from PubChem (CID 138491074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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