N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide

C23H20N10O — CID 138703842

About N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide

N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138703842) has the molecular formula C23H20N10O and a molecular weight of 452.48 g/mol. Its IUPAC name is N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138703842
• Molecular Formula: C23H20N10O
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.18
• IUPAC Name: N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide
• SMILES: N#CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CCNC2)c1
• InChI: InChI=1S/C23H20N10O/c24-4-6-27-23(34)19-13-28-21(22-2-1-17-7-15(9-25)10-30-33(17)22)8-20(19)31-16-11-29-32(14-16)18-3-5-26-12-18/h1-2,7-8,10-11,13-14,18,26H,3,5-6,12H2,(H,27,34)(H,28,31)/t18-/m0/s1
• InChIKey: YJIRBCDNGAYVJM-SFHVURJKSA-N
• XLogP: 2.00
• TPSA: 148.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138703842) is N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is N#CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cnn([C@H]2CCNC2)c1.

What is the InChIKey of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?

The InChIKey is YJIRBCDNGAYVJM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20N10O/c24-4-6-27-23(34)19-13-28-21(22-2-1-17-7-15(9-25)10-30-33(17)22)8-20(19)31-16-11-29-32(14-16)18-3-5-26-12-18/h1-2,7-8,10-11,13-14,18,26H,3,5-6,12H2,(H,27,34)(H,28,31)/t18-/m0/s1.

What are the key properties of N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide?

N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[1-[(3S)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).