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

C23H22N8O2 — CID 138491040

About (2S)-1-(2-cyanoacetyl)-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138491040) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (2S)-1-(2-cyanoacetyl)-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 138491040
• Molecular Formula: C23H22N8O2
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.19
• IUPAC Name: (2S)-1-(2-cyanoacetyl)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• SMILES: N#CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
• InChI: InChI=1S/C23H22N8O2/c24-8-5-21(32)30-12-2-4-20(30)23(33)26-10-6-15-13-17-16(7-11-25-22(17)29-15)18-14-28-31-19(18)3-1-9-27-31/h1,3,7,9,11,13-14,20H,2,4-6,10,12H2,(H,25,29)(H,26,33)/t20-/m0/s1
• InChIKey: GFGVTCZTOKDNKE-FQEVSTJZSA-N
• XLogP: 1.84
• TPSA: 132.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-cyanoacetyl)-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138491040) is (2S)-1-(2-cyanoacetyl)-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)-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)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is N#CCC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.

What is the InChIKey of (2S)-1-(2-cyanoacetyl)-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 GFGVTCZTOKDNKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N8O2/c24-8-5-21(32)30-12-2-4-20(30)23(33)26-10-6-15-13-17-16(7-11-25-22(17)29-15)18-14-28-31-19(18)3-1-9-27-31/h1,3,7,9,11,13-14,20H,2,4-6,10,12H2,(H,25,29)(H,26,33)/t20-/m0/s1.

What are the key properties of (2S)-1-(2-cyanoacetyl)-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)-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 442.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-cyanoacetyl)-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 138491040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).