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

C24H27FN6O3 — CID 138703569

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CO)C1
InChIInChI=1S/C24H27FN6O3/c1-24(2,34)22(25)12-28-23(33)18-11-27-20(8-19(18)30-16-5-14(6-16)13-32)21-4-3-17-7-15(9-26)10-29-31(17)21/h3-4,7-8,10-11,14,16,22,32,34H,5-6,12-13H2,1-2H3,(H,27,30)(H,28,33)/t14?,16?,22-/m1/s1
InChIKeyMNYGOPMAHZHEPH-SDDNFHFQSA-N
MW466.52 g/mol
LogP2.29
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703569) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]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-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
PubChem CID138703569
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CO)C1
InChIInChI=1S/C24H27FN6O3/c1-24(2,34)22(25)12-28-23(33)18-11-27-20(8-19(18)30-16-5-14(6-16)13-32)21-4-3-17-7-15(9-26)10-29-31(17)21/h3-4,7-8,10-11,14,16,22,32,34H,5-6,12-13H2,1-2H3,(H,27,30)(H,28,33)/t14?,16?,22-/m1/s1
InChIKeyMNYGOPMAHZHEPH-SDDNFHFQSA-N
XLogP2.29
TPSA135.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-[[3-(hydroxymethyl)cyclobutyl]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-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 138703569) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]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-[[3-(hydroxymethyl)cyclobutyl]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-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CO)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide?
The InChIKey is MNYGOPMAHZHEPH-SDDNFHFQSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-24(2,34)22(25)12-28-23(33)18-11-27-20(8-19(18)30-16-5-14(6-16)13-32)21-4-3-17-7-15(9-26)10-29-31(17)21/h3-4,7-8,10-11,14,16,22,32,34H,5-6,12-13H2,1-2H3,(H,27,30)(H,28,33)/t14?,16?,22-/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-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 2.29, 8 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-[[3-(hydroxymethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).