2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

C24H21FN11O+ — CID 123540489

IUPAC2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESC[n+]1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6ccc(F)c(C#N)c6)nc54)C3)nc2)c[nH]1
InChIInChI=1S/C24H20FN11O/c1-34-12-18(10-30-34)17-8-28-24(29-9-17)35-4-5-37-19(13-35)14-36-23-22(32-33-36)27-11-21(31-23)15-2-3-20(25)16(6-15)7-26/h2-3,6,8-12,19H,4-5,13-14H2,1H3/p+1/t19-/m0/s1
InChIKeyNOQGNZBNSAFXBU-IBGZPJMESA-O
MW498.51 g/mol
LogP1.41
Rot. Bonds5

About 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 123540489) has the molecular formula C24H21FN11O+ and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
PubChem CID123540489
Molecular FormulaC24H21FN11O+
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESC[n+]1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6ccc(F)c(C#N)c6)nc54)C3)nc2)c[nH]1
InChIInChI=1S/C24H20FN11O/c1-34-12-18(10-30-34)17-8-28-24(29-9-17)35-4-5-37-19(13-35)14-36-23-22(32-33-36)27-11-21(31-23)15-2-3-20(25)16(6-15)7-26/h2-3,6,8-12,19H,4-5,13-14H2,1H3/p+1/t19-/m0/s1
InChIKeyNOQGNZBNSAFXBU-IBGZPJMESA-O
XLogP1.41
TPSA138.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 123540489) is 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is C[n+]1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6ccc(F)c(C#N)c6)nc54)C3)nc2)c[nH]1.
What is the InChIKey of 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The InChIKey is NOQGNZBNSAFXBU-IBGZPJMESA-O. The full InChI is InChI=1S/C24H20FN11O/c1-34-12-18(10-30-34)17-8-28-24(29-9-17)35-4-5-37-19(13-35)14-36-23-22(32-33-36)27-11-21(31-23)15-2-3-20(25)16(6-15)7-26/h2-3,6,8-12,19H,4-5,13-14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 498.51 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[(2S)-4-[5-(2-methyl-1H-pyrazol-2-ium-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 123540489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).