(2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

C49H48N16O4 — CID 142547803

About (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 142547803) has the molecular formula C49H48N16O4 and a molecular weight of 925.03 g/mol. Its IUPAC name is (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 142547803
• Molecular Formula: C49H48N16O4
• Molecular Weight: 925.03 g/mol
• Exact Mass: 924.40
• IUPAC Name: (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)=C(C#N)C(O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3c(C4CC[C@@H](C(=O)NCCc5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)N4C(=O)CC#N)nn4ncccc34)ccnc2[nH]1
• InChI: InChI=1S/C49H48N16O4/c1-28(2)35(26-51)49(69)62-23-5-8-40(62)47(67)54-19-12-30-25-34-32(15-22-53-46(34)60-30)43-38-7-4-18-57-65(38)61-44(43)39-9-10-41(63(39)42(66)11-16-50)48(68)55-20-13-29-24-33-31(14-21-52-45(33)59-29)36-27-58-64-37(36)6-3-17-56-64/h3-4,6-7,14-15,17-18,21-22,24-25,27,39-41,49,69H,5,8-13,19-20,23H2,1-2H3,(H,52,59)(H,53,60)(H,54,67)(H,55,68)/t39?,40-,41-,49?/m0/s1
• InChIKey: SNBGYUPQXZPGTO-NZEQRGPJSA-N
• XLogP: 4.46
• TPSA: 267.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 142547803) is (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is CC(C)=C(C#N)C(O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3c(C4CC[C@@H](C(=O)NCCc5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)N4C(=O)CC#N)nn4ncccc34)ccnc2[nH]1.

What is the InChIKey of (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SNBGYUPQXZPGTO-NZEQRGPJSA-N. The full InChI is InChI=1S/C49H48N16O4/c1-28(2)35(26-51)49(69)62-23-5-8-40(62)47(67)54-19-12-30-25-34-32(15-22-53-46(34)60-30)43-38-7-4-18-57-65(38)61-44(43)39-9-10-41(63(39)42(66)11-16-50)48(68)55-20-13-29-24-33-31(14-21-52-45(33)59-29)36-27-58-64-37(36)6-3-17-56-64/h3-4,6-7,14-15,17-18,21-22,24-25,27,39-41,49,69H,5,8-13,19-20,23H2,1-2H3,(H,52,59)(H,53,60)(H,54,67)(H,55,68)/t39?,40-,41-,49?/m0/s1.

What are the key properties of (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?

(2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 925.03 g/mol, XLogP of 4.46, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-1-hydroxy-3-methylbut-2-enyl)pyrrolidine-2-carbonyl]amino]ethyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142547803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).