6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide

C28H32FN7O3 — CID 138703471

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC2(CCC(=O)N2)CC1
InChIInChI=1S/C28H32FN7O3/c1-27(2,39)24(29)16-32-26(38)20-15-31-22(23-4-3-19-11-17(13-30)14-33-36(19)23)12-21(20)34-18-5-8-28(9-6-18)10-7-25(37)35-28/h3-4,11-12,14-15,18,24,39H,5-10,16H2,1-2H3,(H,31,34)(H,32,38)(H,35,37)/t18?,24-,28?/m1/s1
InChIKeyMNEGHGYMZCFNSO-PXZOHXJQSA-N
MW533.61 g/mol
LogP3.11
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide (PubChem CID 138703471) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide
PubChem CID138703471
Molecular FormulaC28H32FN7O3
Molecular Weight533.61 g/mol
Exact Mass533.26
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC2(CCC(=O)N2)CC1
InChIInChI=1S/C28H32FN7O3/c1-27(2,39)24(29)16-32-26(38)20-15-31-22(23-4-3-19-11-17(13-30)14-33-36(19)23)12-21(20)34-18-5-8-28(9-6-18)10-7-25(37)35-28/h3-4,11-12,14-15,18,24,39H,5-10,16H2,1-2H3,(H,31,34)(H,32,38)(H,35,37)/t18?,24-,28?/m1/s1
InChIKeyMNEGHGYMZCFNSO-PXZOHXJQSA-N
XLogP3.11
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide with MolForge

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Related Compounds

Edecesertib
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1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
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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-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]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-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide (CID 138703471) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]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-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]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-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC2(CCC(=O)N2)CC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide?
The InChIKey is MNEGHGYMZCFNSO-PXZOHXJQSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-27(2,39)24(29)16-32-26(38)20-15-31-22(23-4-3-19-11-17(13-30)14-33-36(19)23)12-21(20)34-18-5-8-28(9-6-18)10-7-25(37)35-28/h3-4,11-12,14-15,18,24,39H,5-10,16H2,1-2H3,(H,31,34)(H,32,38)(H,35,37)/t18?,24-,28?/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-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(2-oxo-1-azaspiro[4.5]decan-8-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).