3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C122H120N34O11 — CID 159109581

About 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159109581) has the molecular formula C122H120N34O11 and a molecular weight of 2238.53 g/mol. Its IUPAC name is 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159109581
• Molecular Formula: C122H120N34O11
• Molecular Weight: 2238.53 g/mol
• Exact Mass: 2236.99
• IUPAC Name: 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1.C=CC(=O)N1CCC[C@H]1C(=O)NC1CC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.C=CC(=O)N1CCC[C@H]1C(=O)OCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)NC(C)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)NC(Cc1ccccc1)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
• InChI: InChI=1S/C27H25N7O2.C26H27N7O2.C25H25N7O2.C23H22N6O3.C21H21N7O2/c1-2-25(35)33-23(15-18-7-4-3-5-8-18)27(36)29-13-10-19-16-21-20(11-14-28-26(21)32-19)22-17-31-34-24(22)9-6-12-30-34;1-2-24(34)31-11-4-5-18(16-31)26(35)32-12-8-17(15-32)22-13-20-19(7-10-27-25(20)30-22)21-14-29-33-23(21)6-3-9-28-33;1-2-23(33)31-10-4-6-22(31)25(34)29-16-11-15(12-16)20-13-18-17(7-9-26-24(18)30-20)19-14-28-32-21(19)5-3-8-27-32;1-2-21(30)28-11-4-6-20(28)23(31)32-12-8-15-13-17-16(7-10-24-22(17)27-15)18-14-26-29-19(18)5-3-9-25-29;1-3-19(29)26-13(2)21(30)23-9-6-14-11-16-15(7-10-22-20(16)27-14)17-12-25-28-18(17)5-4-8-24-28/h2-9,11-12,14,16-17,23H,1,10,13,15H2,(H,28,32)(H,29,36)(H,33,35);2-3,6-7,9-10,13-14,17-18H,1,4-5,8,11-12,15-16H2,(H,27,30);2-3,5,7-9,13-16,22H,1,4,6,10-12H2,(H,26,30)(H,29,34);2-3,5,7,9-10,13-14,20H,1,4,6,8,11-12H2,(H,24,27);3-5,7-8,10-13H,1,6,9H2,2H3,(H,22,27)(H,23,30)(H,26,29)/t;17-,18?;15?,16?,22-;20-;/m.000./s1
• InChIKey: KEHWFMVUURBLDF-WNMFFMJFSA-N
• XLogP: 12.83
• TPSA: 547.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.53
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 159109581) is 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)C1.C=CC(=O)N1CCC[C@H]1C(=O)NC1CC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.C=CC(=O)N1CCC[C@H]1C(=O)OCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)NC(C)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)NC(Cc1ccccc1)C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.

What is the InChIKey of 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is KEHWFMVUURBLDF-WNMFFMJFSA-N. The full InChI is InChI=1S/C27H25N7O2.C26H27N7O2.C25H25N7O2.C23H22N6O3.C21H21N7O2/c1-2-25(35)33-23(15-18-7-4-3-5-8-18)27(36)29-13-10-19-16-21-20(11-14-28-26(21)32-19)22-17-31-34-24(22)9-6-12-30-34;1-2-24(34)31-11-4-5-18(16-31)26(35)32-12-8-17(15-32)22-13-20-19(7-10-27-25(20)30-22)21-14-29-33-23(21)6-3-9-28-33;1-2-23(33)31-10-4-6-22(31)25(34)29-16-11-15(12-16)20-13-18-17(7-9-26-24(18)30-20)19-14-28-32-21(19)5-3-8-27-32;1-2-21(30)28-11-4-6-20(28)23(31)32-12-8-15-13-17-16(7-10-24-22(17)27-15)18-14-26-29-19(18)5-3-9-25-29;1-3-19(29)26-13(2)21(30)23-9-6-14-11-16-15(7-10-22-20(16)27-14)17-12-25-28-18(17)5-4-8-24-28/h2-9,11-12,14,16-17,23H,1,10,13,15H2,(H,28,32)(H,29,36)(H,33,35);2-3,6-7,9-10,13-14,17-18H,1,4-5,8,11-12,15-16H2,(H,27,30);2-3,5,7-9,13-16,22H,1,4,6,10-12H2,(H,26,30)(H,29,34);2-3,5,7,9-10,13-14,20H,1,4,6,8,11-12H2,(H,24,27);3-5,7-8,10-13H,1,6,9H2,2H3,(H,22,27)(H,23,30)(H,26,29)/t;17-,18?;15?,16?,22-;20-;/m.000./s1.

What are the key properties of 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 2238.53 g/mol, XLogP of 12.83, 31 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;2-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]propanamide;(2S)-1-prop-2-enoyl-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide;2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl (2S)-1-prop-2-enoylpyrrolidine-2-carboxylate;1-[3-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159109581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).