(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide

C137H155N39O11S — CID 162061465

IUPAC(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.CN(C)C/C=C/C(=O)N1CCCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCCC1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34N8O2.C28H32N8O2.2C27H32N8O2.C26H25N7O3S/c38-27(9-6-17-35-15-2-1-3-16-35)36-18-5-8-26(36)29(39)31-13-10-21-19-23-22(11-14-30-28(23)34-21)24-20-33-37-25(24)7-4-12-32-37;37-26(8-5-16-34-14-1-2-15-34)35-17-4-7-25(35)28(38)30-12-9-20-18-22-21(10-13-29-27(22)33-20)23-19-32-36-24(23)6-3-11-31-36;2*1-33(2)15-6-9-25(36)34-16-4-3-7-24(34)27(37)29-13-10-19-17-21-20(11-14-28-26(21)32-19)22-18-31-35-23(22)8-5-12-30-35;34-26(24-9-5-15-32(24)37(35,36)19-6-2-1-3-7-19)28-13-10-18-16-21-20(11-14-27-25(21)31-18)22-17-30-33-23(22)8-4-12-29-33/h4,6-7,9,11-12,14,19-20,26H,1-3,5,8,10,13,15-18H2,(H,30,34)(H,31,39);3,5-6,8,10-11,13,18-19,25H,1-2,4,7,9,12,14-17H2,(H,29,33)(H,30,38);2*5-6,8-9,11-12,14,17-18,24H,3-4,7,10,13,15-16H2,1-2H3,(H,28,32)(H,29,37);1-4,6-8,11-12,14,16-17,24H,5,9-10,13,15H2,(H,27,31)(H,28,34)/b9-6+;8-5+;2*9-6+;/t26-;25-;3*24-/m00100/s1
InChIKeyYZWZKWNCWSZHJZ-NQOYZBTBSA-N
MW2556.08 g/mol
LogP13.18
Rot. Bonds39

About (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide

(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 162061465) has the molecular formula C137H155N39O11S and a molecular weight of 2556.08 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID162061465
Molecular FormulaC137H155N39O11S
Molecular Weight2556.08 g/mol
Exact Mass2554.25
IUPAC Name(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.CN(C)C/C=C/C(=O)N1CCCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCCC1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34N8O2.C28H32N8O2.2C27H32N8O2.C26H25N7O3S/c38-27(9-6-17-35-15-2-1-3-16-35)36-18-5-8-26(36)29(39)31-13-10-21-19-23-22(11-14-30-28(23)34-21)24-20-33-37-25(24)7-4-12-32-37;37-26(8-5-16-34-14-1-2-15-34)35-17-4-7-25(35)28(38)30-12-9-20-18-22-21(10-13-29-27(22)33-20)23-19-32-36-24(23)6-3-11-31-36;2*1-33(2)15-6-9-25(36)34-16-4-3-7-24(34)27(37)29-13-10-19-17-21-20(11-14-28-26(21)32-19)22-18-31-35-23(22)8-5-12-30-35;34-26(24-9-5-15-32(24)37(35,36)19-6-2-1-3-7-19)28-13-10-18-16-21-20(11-14-27-25(21)31-18)22-17-30-33-23(22)8-4-12-29-33/h4,6-7,9,11-12,14,19-20,26H,1-3,5,8,10,13,15-18H2,(H,30,34)(H,31,39);3,5-6,8,10-11,13,18-19,25H,1-2,4,7,9,12,14-17H2,(H,29,33)(H,30,38);2*5-6,8-9,11-12,14,17-18,24H,3-4,7,10,13,15-16H2,1-2H3,(H,28,32)(H,29,37);1-4,6-8,11-12,14,16-17,24H,5,9-10,13,15H2,(H,27,31)(H,28,34)/b9-6+;8-5+;2*9-6+;/t26-;25-;3*24-/m00100/s1
InChIKeyYZWZKWNCWSZHJZ-NQOYZBTBSA-N
XLogP13.18
TPSA571.43 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002556.08
LogP ≤ 513.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide (CID 162061465) is (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide is CN(C)C/C=C/C(=O)N1CCCC[C@@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.CN(C)C/C=C/C(=O)N1CCCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCCC1.O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is YZWZKWNCWSZHJZ-NQOYZBTBSA-N. The full InChI is InChI=1S/C29H34N8O2.C28H32N8O2.2C27H32N8O2.C26H25N7O3S/c38-27(9-6-17-35-15-2-1-3-16-35)36-18-5-8-26(36)29(39)31-13-10-21-19-23-22(11-14-30-28(23)34-21)24-20-33-37-25(24)7-4-12-32-37;37-26(8-5-16-34-14-1-2-15-34)35-17-4-7-25(35)28(38)30-12-9-20-18-22-21(10-13-29-27(22)33-20)23-19-32-36-24(23)6-3-11-31-36;2*1-33(2)15-6-9-25(36)34-16-4-3-7-24(34)27(37)29-13-10-19-17-21-20(11-14-28-26(21)32-19)22-18-31-35-23(22)8-5-12-30-35;34-26(24-9-5-15-32(24)37(35,36)19-6-2-1-3-7-19)28-13-10-18-16-21-20(11-14-27-25(21)31-18)22-17-30-33-23(22)8-4-12-29-33/h4,6-7,9,11-12,14,19-20,26H,1-3,5,8,10,13,15-18H2,(H,30,34)(H,31,39);3,5-6,8,10-11,13,18-19,25H,1-2,4,7,9,12,14-17H2,(H,29,33)(H,30,38);2*5-6,8-9,11-12,14,17-18,24H,3-4,7,10,13,15-16H2,1-2H3,(H,28,32)(H,29,37);1-4,6-8,11-12,14,16-17,24H,5,9-10,13,15H2,(H,27,31)(H,28,34)/b9-6+;8-5+;2*9-6+;/t26-;25-;3*24-/m00100/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 2556.08 g/mol, XLogP of 13.18, 39 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide;(2R)-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]piperidine-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]piperidine-2-carboxamide;(2S)-1-[(E)-4-piperidin-1-ylbut-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162061465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).