4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H21FN8O2 — CID 138703883

About 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703883) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703883
• Molecular Formula: C25H21FN8O2
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.18
• IUPAC Name: 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cncc(C#N)c1
• InChI: InChI=1S/C25H21FN8O2/c1-25(2,36)23(26)14-31-24(35)19-13-30-21(7-20(19)33-17-5-15(8-27)10-29-12-17)22-4-3-18-6-16(9-28)11-32-34(18)22/h3-7,10-13,23,36H,14H2,1-2H3,(H,30,33)(H,31,35)/t23-/m1/s1
• InChIKey: WQCMUJHMRBHBJU-HSZRJFAPSA-N
• XLogP: 3.12
• TPSA: 152.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703883) is 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cncc(C#N)c1.

What is the InChIKey of 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is WQCMUJHMRBHBJU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-25(2,36)23(26)14-31-24(35)19-13-30-21(7-20(19)33-17-5-15(8-27)10-29-12-17)22-4-3-18-6-16(9-28)11-32-34(18)22/h3-7,10-13,23,36H,14H2,1-2H3,(H,30,33)(H,31,35)/t23-/m1/s1.

What are the key properties of 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-cyano-3-pyridinyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).