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4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C25H28FN7O2 — CID 138703768

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C2CNCC1C2
InChIInChI=1S/C25H28FN7O2/c1-25(2,35)22(26)13-30-24(34)18-12-29-20(7-19(18)32-23-15-6-16(23)11-28-10-15)21-4-3-17-5-14(8-27)9-31-33(17)21/h3-5,7,9,12,15-16,22-23,28,35H,6,10-11,13H2,1-2H3,(H,29,32)(H,30,34)/t15?,16?,22-,23?/m1/s1
InChIKeyXNCDQAGALOYHQU-GXRUOTIGSA-N
MW477.54 g/mol
LogP2.13
Rot. Bonds7

About 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703768) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703768
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C2CNCC1C2
InChIInChI=1S/C25H28FN7O2/c1-25(2,35)22(26)13-30-24(34)18-12-29-20(7-19(18)32-23-15-6-16(23)11-28-10-15)21-4-3-17-5-14(8-27)9-31-33(17)21/h3-5,7,9,12,15-16,22-23,28,35H,6,10-11,13H2,1-2H3,(H,29,32)(H,30,34)/t15?,16?,22-,23?/m1/s1
InChIKeyXNCDQAGALOYHQU-GXRUOTIGSA-N
XLogP2.13
TPSA127.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703768) is 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1C2CNCC1C2.
What is the InChIKey of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is XNCDQAGALOYHQU-GXRUOTIGSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-25(2,35)22(26)13-30-24(34)18-12-29-20(7-19(18)32-23-15-6-16(23)11-28-10-15)21-4-3-17-5-14(8-27)9-31-33(17)21/h3-5,7,9,12,15-16,22-23,28,35H,6,10-11,13H2,1-2H3,(H,29,32)(H,30,34)/t15?,16?,22-,23?/m1/s1.
What are the key properties of 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.1.1]heptan-6-ylamino)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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