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

C28H25FN8O3 — CID 138704435

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide
SMILESCc1nnc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)o1
InChIInChI=1S/C28H25FN8O3/c1-16-35-36-27(40-16)18-4-6-19(7-5-18)34-22-11-23(24-9-8-20-10-17(12-30)13-33-37(20)24)31-14-21(22)26(38)32-15-25(29)28(2,3)39/h4-11,13-14,25,39H,15H2,1-3H3,(H,31,34)(H,32,38)/t25-/m1/s1
InChIKeyVBRHBAMOWYBGKU-RUZDIDTESA-N
MW540.56 g/mol
LogP4.21
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704435) has the molecular formula C28H25FN8O3 and a molecular weight of 540.56 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-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide
PubChem CID138704435
Molecular FormulaC28H25FN8O3
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide
SMILESCc1nnc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)o1
InChIInChI=1S/C28H25FN8O3/c1-16-35-36-27(40-16)18-4-6-19(7-5-18)34-22-11-23(24-9-8-20-10-17(12-30)13-33-37(20)24)31-14-21(22)26(38)32-15-25(29)28(2,3)39/h4-11,13-14,25,39H,15H2,1-3H3,(H,31,34)(H,32,38)/t25-/m1/s1
InChIKeyVBRHBAMOWYBGKU-RUZDIDTESA-N
XLogP4.21
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 54.21
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-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide (CID 138704435) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide is Cc1nnc(-c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2)o1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide?
The InChIKey is VBRHBAMOWYBGKU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H25FN8O3/c1-16-35-36-27(40-16)18-4-6-19(7-5-18)34-22-11-23(24-9-8-20-10-17(12-30)13-33-37(20)24)31-14-21(22)26(38)32-15-25(29)28(2,3)39/h4-11,13-14,25,39H,15H2,1-3H3,(H,31,34)(H,32,38)/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-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 4.21, 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-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).