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

C22H22N8O — CID 138491231

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

(3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 138491231) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 138491231
• Molecular Formula: C22H22N8O
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.19
• IUPAC Name: (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
• SMILES: N#CN1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
• InChI: InChI=1S/C22H22N8O/c23-14-29-10-2-3-15(13-29)22(31)25-8-5-16-11-18-17(6-9-24-21(18)28-16)19-12-27-30-20(19)4-1-7-26-30/h1,4,6-7,9,11-12,15H,2-3,5,8,10,13H2,(H,24,28)(H,25,31)/t15-/m0/s1
• InChIKey: AFGVRZRGTJRSPW-HNNXBMFYSA-N
• XLogP: 2.12
• TPSA: 115.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide (CID 138491231) is (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide is N#CN1CCC[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.

What is the InChIKey of (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is AFGVRZRGTJRSPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N8O/c23-14-29-10-2-3-15(13-29)22(31)25-8-5-16-11-18-17(6-9-24-21(18)28-16)19-12-27-30-20(19)4-1-7-26-30/h1,4,6-7,9,11-12,15H,2-3,5,8,10,13H2,(H,24,28)(H,25,31)/t15-/m0/s1.

What are the key properties of (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

(3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-cyano-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 138491231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).