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

C24H20FN11O — CID 118370664

IUPAC2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6ccc(F)c(C#N)c6)nc54)C3)nc2)cn1
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/t19-/m0/s1
InChIKeyNOQGNZBNSAFXBU-IBGZPJMESA-N
MW497.50 g/mol
LogP1.99
Rot. Bonds5

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

2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 118370664) has the molecular formula C24H20FN11O and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
PubChem CID118370664
Molecular FormulaC24H20FN11O
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6ccc(F)c(C#N)c6)nc54)C3)nc2)cn1
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/t19-/m0/s1
InChIKeyNOQGNZBNSAFXBU-IBGZPJMESA-N
XLogP1.99
TPSA136.35 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 91667500
3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118370661
4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118364813
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride
CID 118364744
(2S)-4-[5-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118370657
3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118364802
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine
CID 166142081
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine
CID 171637279
(4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride
CID 118364766
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
CID 58540875
3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142082
3-[8-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637054

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 118370664) is 2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is Cn1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6ccc(F)c(C#N)c6)nc54)C3)nc2)cn1.
What is the InChIKey of 2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The InChIKey is NOQGNZBNSAFXBU-IBGZPJMESA-N. 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/t19-/m0/s1.
What are the key properties of 2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 497.50 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 118370664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).