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

C28H27FN6O4 — CID 138703576

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(OC2COC2)cc1
InChIInChI=1S/C28H27FN6O4/c1-28(2,37)26(29)14-32-27(36)22-13-31-24(25-8-5-19-9-17(11-30)12-33-35(19)25)10-23(22)34-18-3-6-20(7-4-18)39-21-15-38-16-21/h3-10,12-13,21,26,37H,14-16H2,1-2H3,(H,31,34)(H,32,36)/t26-/m1/s1
InChIKeyDITLZUQNLYIORY-AREMUKBSSA-N
MW530.56 g/mol
LogP3.63
Rot. Bonds9

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide (PubChem CID 138703576) has the molecular formula C28H27FN6O4 and a molecular weight of 530.56 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-(oxetan-3-yloxy)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-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide
PubChem CID138703576
Molecular FormulaC28H27FN6O4
Molecular Weight530.56 g/mol
Exact Mass530.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(OC2COC2)cc1
InChIInChI=1S/C28H27FN6O4/c1-28(2,37)26(29)14-32-27(36)22-13-31-24(25-8-5-19-9-17(11-30)12-33-35(19)25)10-23(22)34-18-3-6-20(7-4-18)39-21-15-38-16-21/h3-10,12-13,21,26,37H,14-16H2,1-2H3,(H,31,34)(H,32,36)/t26-/m1/s1
InChIKeyDITLZUQNLYIORY-AREMUKBSSA-N
XLogP3.63
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 53.63
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-(oxetan-3-yloxy)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-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide (CID 138703576) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(oxetan-3-yloxy)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-(oxetan-3-yloxy)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-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(OC2COC2)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-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide?
The InChIKey is DITLZUQNLYIORY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27FN6O4/c1-28(2,37)26(29)14-32-27(36)22-13-31-24(25-8-5-19-9-17(11-30)12-33-35(19)25)10-23(22)34-18-3-6-20(7-4-18)39-21-15-38-16-21/h3-10,12-13,21,26,37H,14-16H2,1-2H3,(H,31,34)(H,32,36)/t26-/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-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 3.63, 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-[4-(oxetan-3-yloxy)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138703576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).