7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C22H20FN9O — CID 146345305

IUPAC7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NCC#N)nn1
InChIInChI=1S/C22H20FN9O/c1-22(2,33)21(23)13-31-12-19(29-30-31)16-11-27-18(8-17(16)26-6-5-24)20-4-3-15-7-14(9-25)10-28-32(15)20/h3-4,7-8,10-12,21,33H,6,13H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyAGDXFAYBCVZTNC-OAQYLSRUSA-N
MW445.46 g/mol
LogP2.57
Rot. Bonds7

About 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345305) has the molecular formula C22H20FN9O and a molecular weight of 445.46 g/mol. Its IUPAC name is 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345305
Molecular FormulaC22H20FN9O
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC Name7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NCC#N)nn1
InChIInChI=1S/C22H20FN9O/c1-22(2,33)21(23)13-31-12-19(29-30-31)16-11-27-18(8-17(16)26-6-5-24)20-4-3-15-7-14(9-25)10-28-32(15)20/h3-4,7-8,10-12,21,33H,6,13H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyAGDXFAYBCVZTNC-OAQYLSRUSA-N
XLogP2.57
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345305) is 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NCC#N)nn1.
What is the InChIKey of 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is AGDXFAYBCVZTNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20FN9O/c1-22(2,33)21(23)13-31-12-19(29-30-31)16-11-27-18(8-17(16)26-6-5-24)20-4-3-15-7-14(9-25)10-28-32(15)20/h3-4,7-8,10-12,21,33H,6,13H2,1-2H3,(H,26,27)/t21-/m1/s1.
What are the key properties of 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 445.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyanomethylamino)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).