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

C26H23F4N7O3 — CID 138703912

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138703912) has the molecular formula C26H23F4N7O3 and a molecular weight of 557.51 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703912
• Molecular Formula: C26H23F4N7O3
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.18
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1cncc(OCC(F)(F)F)c1
• InChI: InChI=1S/C26H23F4N7O3/c1-25(2,39)23(27)13-34-24(38)19-12-33-21(22-4-3-17-5-15(8-31)9-35-37(17)22)7-20(19)36-16-6-18(11-32-10-16)40-14-26(28,29)30/h3-7,9-12,23,39H,13-14H2,1-2H3,(H,33,36)(H,34,38)/t23-/m1/s1
• InChIKey: ZNPQRQQDKRFFJD-HSZRJFAPSA-N
• XLogP: 4.19
• TPSA: 137.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138703912) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide.

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

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

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

The InChIKey is ZNPQRQQDKRFFJD-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23F4N7O3/c1-25(2,39)23(27)13-34-24(38)19-12-33-21(22-4-3-17-5-15(8-31)9-35-37(17)22)7-20(19)36-16-6-18(11-32-10-16)40-14-26(28,29)30/h3-7,9-12,23,39H,13-14H2,1-2H3,(H,33,36)(H,34,38)/t23-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 557.51 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).