(E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide

C57H49N15O4 — CID 138500237

IUPAC(E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESC#CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)c(CN(C)C/C=C/C(=O)Nc5ccc(C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)cc5)cnc4[nH]3)C2)cc1
InChIInChI=1S/C57H49N15O4/c1-3-51(73)64-40-14-10-35(11-15-40)56(75)70-26-20-38(34-70)48-28-44-53(46-31-63-72-50(46)8-5-22-61-72)39(29-59-55(44)67-48)32-68(2)24-6-9-52(74)65-41-16-12-36(13-17-41)57(76)69-25-19-37(33-69)47-27-43-42(18-23-58-54(43)66-47)45-30-62-71-49(45)7-4-21-60-71/h1,4-18,21-23,27-31,37-38H,19-20,24-26,32-34H2,2H3,(H,58,66)(H,59,67)(H,64,73)(H,65,74)/b9-6+
InChIKeyPRBSIKIBYYOYPV-RMKNXTFCSA-N
MW1008.12 g/mol
LogP7.32
Rot. Bonds13

About (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 138500237) has the molecular formula C57H49N15O4 and a molecular weight of 1008.12 g/mol. Its IUPAC name is (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 CID138500237
Molecular FormulaC57H49N15O4
Molecular Weight1008.12 g/mol
Exact Mass1007.41
IUPAC Name(E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESC#CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)c(CN(C)C/C=C/C(=O)Nc5ccc(C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)cc5)cnc4[nH]3)C2)cc1
InChIInChI=1S/C57H49N15O4/c1-3-51(73)64-40-14-10-35(11-15-40)56(75)70-26-20-38(34-70)48-28-44-53(46-31-63-72-50(46)8-5-22-61-72)39(29-59-55(44)67-48)32-68(2)24-6-9-52(74)65-41-16-12-36(13-17-41)57(76)69-25-19-37(33-69)47-27-43-42(18-23-58-54(43)66-47)45-30-62-71-49(45)7-4-21-60-71/h1,4-18,21-23,27-31,37-38H,19-20,24-26,32-34H2,2H3,(H,58,66)(H,59,67)(H,64,73)(H,65,74)/b9-6+
InChIKeyPRBSIKIBYYOYPV-RMKNXTFCSA-N
XLogP7.32
TPSA219.80 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.12
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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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Related Compounds

N-[4-[(3R)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 138491237
(E)-4-(dimethylamino)-1-[4-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]but-2-en-1-one;molecular hydrogen;N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 142547754
(E)-4-(dimethylamino)-1-[4-[2-oxo-2-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]but-2-en-1-one
CID 138500072
2-chloro-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 138500082
(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one
CID 154614843
(E)-N-[4-[(3S)-3-[(5-chloropyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 159250541
1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
CID 138491082
N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
CID 123245935
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
(3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
CID 138491231
3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
CID 138500207
3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid
CID 138491022

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 138500237) is (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 C#CC(=O)Nc1ccc(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)c(CN(C)C/C=C/C(=O)Nc5ccc(C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)cc5)cnc4[nH]3)C2)cc1.
What is the InChIKey of (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 PRBSIKIBYYOYPV-RMKNXTFCSA-N. The full InChI is InChI=1S/C57H49N15O4/c1-3-51(73)64-40-14-10-35(11-15-40)56(75)70-26-20-38(34-70)48-28-44-53(46-31-63-72-50(46)8-5-22-61-72)39(29-59-55(44)67-48)32-68(2)24-6-9-52(74)65-41-16-12-36(13-17-41)57(76)69-25-19-37(33-69)47-27-43-42(18-23-58-54(43)66-47)45-30-62-71-49(45)7-4-21-60-71/h1,4-18,21-23,27-31,37-38H,19-20,24-26,32-34H2,2H3,(H,58,66)(H,59,67)(H,64,73)(H,65,74)/b9-6+.
What are the key properties of (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 1008.12 g/mol, XLogP of 7.32, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[[2-[1-[4-(prop-2-ynoylamino)benzoyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]methyl]amino]-N-[4-[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 138500237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).