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

C28H30FN7O3 — CID 138704596

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138704596) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-yl)cyclohexyl]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-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704596
• Molecular Formula: C28H30FN7O3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnco2)CC1
• InChI: InChI=1S/C28H30FN7O3/c1-28(2,38)26(29)15-33-27(37)21-13-32-23(24-8-7-20-9-17(11-30)12-34-36(20)24)10-22(21)35-19-5-3-18(4-6-19)25-14-31-16-39-25/h7-10,12-14,16,18-19,26,38H,3-6,15H2,1-2H3,(H,32,35)(H,33,37)/t18?,19?,26-/m1/s1
• InChIKey: XGELMKRZDAMZBV-LJLLCPEMSA-N
• XLogP: 4.23
• TPSA: 141.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.23
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-[[4-(1,3-oxazol-5-yl)cyclohexyl]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-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide (CID 138704596) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-yl)cyclohexyl]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-[[4-(1,3-oxazol-5-yl)cyclohexyl]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-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(c2cnco2)CC1.

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

The InChIKey is XGELMKRZDAMZBV-LJLLCPEMSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-28(2,38)26(29)15-33-27(37)21-13-32-23(24-8-7-20-9-17(11-30)12-34-36(20)24)10-22(21)35-19-5-3-18(4-6-19)25-14-31-16-39-25/h7-10,12-14,16,18-19,26,38H,3-6,15H2,1-2H3,(H,32,35)(H,33,37)/t18?,19?,26-/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-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 4.23, 8 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-[[4-(1,3-oxazol-5-yl)cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).