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

C28H24FN7O3 — CID 138704412

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3-oxazol-2-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2ncco2)cc1
InChIInChI=1S/C28H24FN7O3/c1-28(2,38)25(29)16-33-26(37)21-15-32-23(24-8-7-20-11-17(13-30)14-34-36(20)24)12-22(21)35-19-5-3-18(4-6-19)27-31-9-10-39-27/h3-12,14-15,25,38H,16H2,1-2H3,(H,32,35)(H,33,37)/t25-/m1/s1
InChIKeyOUJIUVXEYYLPCV-RUZDIDTESA-N
MW525.54 g/mol
LogP4.51
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3-oxazol-2-yl)anilino]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-2-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704412) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 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-2-yl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3-oxazol-2-yl)anilino]pyridine-3-carboxamide
PubChem CID138704412
Molecular FormulaC28H24FN7O3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3-oxazol-2-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2ncco2)cc1
InChIInChI=1S/C28H24FN7O3/c1-28(2,38)25(29)16-33-26(37)21-15-32-23(24-8-7-20-11-17(13-30)14-34-36(20)24)12-22(21)35-19-5-3-18(4-6-19)27-31-9-10-39-27/h3-12,14-15,25,38H,16H2,1-2H3,(H,32,35)(H,33,37)/t25-/m1/s1
InChIKeyOUJIUVXEYYLPCV-RUZDIDTESA-N
XLogP4.51
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-2-yl)anilino]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-2-yl)anilino]pyridine-3-carboxamide (CID 138704412) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3-oxazol-2-yl)anilino]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-2-yl)anilino]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-2-yl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2ncco2)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-2-yl)anilino]pyridine-3-carboxamide?
The InChIKey is OUJIUVXEYYLPCV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-28(2,38)25(29)16-33-26(37)21-15-32-23(24-8-7-20-11-17(13-30)14-34-36(20)24)12-22(21)35-19-5-3-18(4-6-19)27-31-9-10-39-27/h3-12,14-15,25,38H,16H2,1-2H3,(H,32,35)(H,33,37)/t25-/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-2-yl)anilino]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-2-yl)anilino]pyridine-3-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 4.51, 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-2-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).