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

C27H23FN8O3 — CID 138704133

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2nnco2)cc1
InChIInChI=1S/C27H23FN8O3/c1-27(2,38)24(28)14-31-25(37)20-13-30-22(23-8-7-19-9-16(11-29)12-33-36(19)23)10-21(20)34-18-5-3-17(4-6-18)26-35-32-15-39-26/h3-10,12-13,15,24,38H,14H2,1-2H3,(H,30,34)(H,31,37)/t24-/m1/s1
InChIKeyUDNOBXMQNNLVIV-XMMPIXPASA-N
MW526.53 g/mol
LogP3.90
Rot. Bonds8

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704133) has the molecular formula C27H23FN8O3 and a molecular weight of 526.53 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-(1,3,4-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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide
PubChem CID138704133
Molecular FormulaC27H23FN8O3
Molecular Weight526.53 g/mol
Exact Mass526.19
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2nnco2)cc1
InChIInChI=1S/C27H23FN8O3/c1-27(2,38)24(28)14-31-25(37)20-13-30-22(23-8-7-19-9-16(11-29)12-33-36(19)23)10-21(20)34-18-5-3-17(4-6-18)26-35-32-15-39-26/h3-10,12-13,15,24,38H,14H2,1-2H3,(H,30,34)(H,31,37)/t24-/m1/s1
InChIKeyUDNOBXMQNNLVIV-XMMPIXPASA-N
XLogP3.90
TPSA154.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.90
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-(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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide (CID 138704133) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(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-(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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2nnco2)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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide?
The InChIKey is UDNOBXMQNNLVIV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN8O3/c1-27(2,38)24(28)14-31-25(37)20-13-30-22(23-8-7-19-9-16(11-29)12-33-36(19)23)10-21(20)34-18-5-3-17(4-6-18)26-35-32-15-39-26/h3-10,12-13,15,24,38H,14H2,1-2H3,(H,30,34)(H,31,37)/t24-/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-(1,3,4-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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide has a molecular weight of 526.53 g/mol, XLogP of 3.90, 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-(1,3,4-oxadiazol-2-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).