1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)

C137H132N42O11 — CID 157498843

About 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)

1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide) (PubChem CID 157498843) has the molecular formula C137H132N42O11 and a molecular weight of 2542.85 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide).

Molecular Properties

• Compound Name: 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)
• PubChem CID: 157498843
• Molecular Formula: C137H132N42O11
• Molecular Weight: 2542.85 g/mol
• Exact Mass: 2541.11
• IUPAC Name: 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)
• SMILES: C=CC(=C)N1CC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1.CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
• InChI: InChI=1S/C25H21N7O2.C23H25N7O2.C23H23N7O.3C22H21N7O2/c1-2-23(33)30-17-6-3-5-16(13-17)25(34)27-11-8-18-14-20-19(9-12-26-24(20)31-18)21-15-29-32-22(21)7-4-10-28-32;1-2-21(31)29-12-4-6-20(29)23(32)25-10-7-15-13-17-16(8-11-24-22(17)28-15)18-14-27-30-19(18)5-3-9-26-30;1-3-15(2)29-13-16(14-29)23(31)25-9-6-17-11-19-18(7-10-24-22(19)28-17)20-12-27-30-21(20)5-4-8-26-30;3*1-2-20(30)28-11-7-19(28)22(31)24-9-5-14-12-16-15(6-10-23-21(16)27-14)17-13-26-29-18(17)4-3-8-25-29/h2-7,9-10,12-15H,1,8,11H2,(H,26,31)(H,27,34)(H,30,33);3,5,8-9,11,13-14,20H,2,4,6-7,10,12H2,1H3,(H,24,28)(H,25,32);3-5,7-8,10-12,16H,1-2,6,9,13-14H2,(H,24,28)(H,25,31);3*2-4,6,8,10,12-13,19H,1,5,7,9,11H2,(H,23,27)(H,24,31)/t;20-;;;;/m.0..../s1
• InChIKey: BYDVWGMUDXFQDQ-QCGISWEWSA-N
• XLogP: 13.42
• TPSA: 641.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2542.85
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)?

The IUPAC name of 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide) (CID 157498843) is 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide).

What is the SMILES notation for 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)?

The canonical SMILES for 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide) is C=CC(=C)N1CC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)N1CCC1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.C=CC(=O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1.CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.

What is the InChIKey of 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)?

The InChIKey is BYDVWGMUDXFQDQ-QCGISWEWSA-N. The full InChI is InChI=1S/C25H21N7O2.C23H25N7O2.C23H23N7O.3C22H21N7O2/c1-2-23(33)30-17-6-3-5-16(13-17)25(34)27-11-8-18-14-20-19(9-12-26-24(20)31-18)21-15-29-32-22(21)7-4-10-28-32;1-2-21(31)29-12-4-6-20(29)23(32)25-10-7-15-13-17-16(8-11-24-22(17)28-15)18-14-27-30-19(18)5-3-9-26-30;1-3-15(2)29-13-16(14-29)23(31)25-9-6-17-11-19-18(7-10-24-22(19)28-17)20-12-27-30-21(20)5-4-8-26-30;3*1-2-20(30)28-11-7-19(28)22(31)24-9-5-14-12-16-15(6-10-23-21(16)27-14)17-13-26-29-18(17)4-3-8-25-29/h2-7,9-10,12-15H,1,8,11H2,(H,26,31)(H,27,34)(H,30,33);3,5,8-9,11,13-14,20H,2,4,6-7,10,12H2,1H3,(H,24,28)(H,25,32);3-5,7-8,10-12,16H,1-2,6,9,13-14H2,(H,24,28)(H,25,31);3*2-4,6,8,10,12-13,19H,1,5,7,9,11H2,(H,23,27)(H,24,31)/t;20-;;;;/m.0..../s1.

What are the key properties of 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide)?

1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide) has a molecular weight of 2542.85 g/mol, XLogP of 13.42, 38 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-buta-1,3-dien-2-yl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-3-carboxamide;(2S)-1-propanoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide;tris(1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]azetidine-2-carboxamide) is sourced from PubChem (CID 157498843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).