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

C27H24FN9O2 — CID 138703545

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(triazol-1-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C27H24FN9O2/c1-27(2,39)25(28)16-31-26(38)21-15-30-23(24-8-7-20-11-17(13-29)14-33-37(20)24)12-22(21)34-18-3-5-19(6-4-18)36-10-9-32-35-36/h3-12,14-15,25,39H,16H2,1-2H3,(H,30,34)(H,31,38)/t25-/m1/s1
InChIKeyZYVFRRYBJLMWFP-RUZDIDTESA-N
MW525.55 g/mol
LogP3.43
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(triazol-1-yl)anilino]pyridine-3-carboxamide (PubChem CID 138703545) has the molecular formula C27H24FN9O2 and a molecular weight of 525.55 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-(triazol-1-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-(triazol-1-yl)anilino]pyridine-3-carboxamide
PubChem CID138703545
Molecular FormulaC27H24FN9O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(triazol-1-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2ccnn2)cc1
InChIInChI=1S/C27H24FN9O2/c1-27(2,39)25(28)16-31-26(38)21-15-30-23(24-8-7-20-11-17(13-29)14-33-37(20)24)12-22(21)34-18-3-5-19(6-4-18)36-10-9-32-35-36/h3-12,14-15,25,39H,16H2,1-2H3,(H,30,34)(H,31,38)/t25-/m1/s1
InChIKeyZYVFRRYBJLMWFP-RUZDIDTESA-N
XLogP3.43
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(triazol-1-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-(triazol-1-yl)anilino]pyridine-3-carboxamide (CID 138703545) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(triazol-1-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-(triazol-1-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-(triazol-1-yl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-n2ccnn2)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-(triazol-1-yl)anilino]pyridine-3-carboxamide?
The InChIKey is ZYVFRRYBJLMWFP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24FN9O2/c1-27(2,39)25(28)16-31-26(38)21-15-30-23(24-8-7-20-11-17(13-29)14-33-37(20)24)12-22(21)34-18-3-5-19(6-4-18)36-10-9-32-35-36/h3-12,14-15,25,39H,16H2,1-2H3,(H,30,34)(H,31,38)/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-(triazol-1-yl)anilino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(triazol-1-yl)anilino]pyridine-3-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(triazol-1-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138703545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).