(2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C51H48N14O4 — CID 138500295

About (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 138500295) has the molecular formula C51H48N14O4 and a molecular weight of 921.04 g/mol. Its IUPAC name is (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
• PubChem CID: 138500295
• Molecular Formula: C51H48N14O4
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.40
• IUPAC Name: (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@H]1C(=O)N(CC)CCc1cc2c(-c3c(C=CC(=O)Nc4cccc(C(=O)N(C)CCc5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)c4)nn4ncccc34)ccnc2[nH]1
• InChI: InChI=1S/C51H48N14O4/c1-4-46(67)63-25-9-14-44(63)51(69)62(5-2)27-20-35-30-39-37(18-24-53-49(39)59-35)47-41(60-65-43(47)13-8-22-55-65)15-16-45(66)57-33-11-6-10-32(28-33)50(68)61(3)26-19-34-29-38-36(17-23-52-48(38)58-34)40-31-56-64-42(40)12-7-21-54-64/h4,6-8,10-13,15-18,21-24,28-31,44H,1,5,9,14,19-20,25-27H2,2-3H3,(H,52,58)(H,53,59)(H,57,66)/t44-/m0/s1
• InChIKey: FPWKNUDAQJDIDI-SJARJILFSA-N
• XLogP: 6.39
• TPSA: 207.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 138500295) is (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)N(CC)CCc1cc2c(-c3c(C=CC(=O)Nc4cccc(C(=O)N(C)CCc5cc6c(-c7cnn8ncccc78)ccnc6[nH]5)c4)nn4ncccc34)ccnc2[nH]1.

What is the InChIKey of (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The InChIKey is FPWKNUDAQJDIDI-SJARJILFSA-N. The full InChI is InChI=1S/C51H48N14O4/c1-4-46(67)63-25-9-14-44(63)51(69)62(5-2)27-20-35-30-39-37(18-24-53-49(39)59-35)47-41(60-65-43(47)13-8-22-55-65)15-16-45(66)57-33-11-6-10-32(28-33)50(68)61(3)26-19-34-29-38-36(17-23-52-48(38)58-34)40-31-56-64-42(40)12-7-21-54-64/h4,6-8,10-13,15-18,21-24,28-31,44H,1,5,9,14,19-20,25-27H2,2-3H3,(H,52,58)(H,53,59)(H,57,66)/t44-/m0/s1.

What are the key properties of (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

(2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 921.04 g/mol, XLogP of 6.39, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-ethyl-N-[2-[4-[2-[3-[3-[methyl-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]carbamoyl]anilino]-3-oxoprop-1-enyl]pyrazolo[1,5-b]pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138500295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).