(2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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

C49H46N16O4 — CID 138500319

IUPAC(2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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
SMILESCC(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
InChIInChI=1S/C49H46N16O4/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/h3-4,6-7,14-15,17-18,21-22,24-25,27,39-41H,5,8-13,19-20,23H2,1-2H3,(H,52,59)(H,53,60)(H,54,67)(H,55,68)/t39?,40-,41-/m0/s1
InChIKeyBGGPBSMBBWHXEA-YHASFJITSA-N
MW923.01 g/mol
LogP4.67
Rot. Bonds13

About (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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 138500319) has the molecular formula C49H46N16O4 and a molecular weight of 923.01 g/mol. Its IUPAC name is (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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 CID138500319
Molecular FormulaC49H46N16O4
Molecular Weight923.01 g/mol
Exact Mass922.39
IUPAC Name(2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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
SMILESCC(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
InChIInChI=1S/C49H46N16O4/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/h3-4,6-7,14-15,17-18,21-22,24-25,27,39-41H,5,8-13,19-20,23H2,1-2H3,(H,52,59)(H,53,60)(H,54,67)(H,55,68)/t39?,40-,41-/m0/s1
InChIKeyBGGPBSMBBWHXEA-YHASFJITSA-N
XLogP4.67
TPSA264.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.01
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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 138500319) is (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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 BGGPBSMBBWHXEA-YHASFJITSA-N. The full InChI is InChI=1S/C49H46N16O4/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/h3-4,6-7,14-15,17-18,21-22,24-25,27,39-41H,5,8-13,19-20,23H2,1-2H3,(H,52,59)(H,53,60)(H,54,67)(H,55,68)/t39?,40-,41-/m0/s1.
What are the key properties of (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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-3-methylbut-2-enoyl)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 923.01 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-cyanoacetyl)-5-[3-[2-[2-[[(2S)-1-(2-cyano-3-methylbut-2-enoyl)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 138500319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).