3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

C25H22F2N8O — CID 146307011

IUPAC3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCN1CC[C@H](NCc2cccc(F)c2Cc2nc3c(N)nc(-c4cccc(C#N)c4F)cn3n2)C1=O
InChIInChI=1S/C25H22F2N8O/c1-34-9-8-19(25(34)36)30-12-15-5-3-7-18(26)17(15)10-21-32-24-23(29)31-20(13-35(24)33-21)16-6-2-4-14(11-28)22(16)27/h2-7,13,19,30H,8-10,12H2,1H3,(H2,29,31)/t19-/m0/s1
InChIKeyZDXMHXZUAZEZPY-IBGZPJMESA-N
MW488.50 g/mol
LogP2.43
Rot. Bonds6

About 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (PubChem CID 146307011) has the molecular formula C25H22F2N8O and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
PubChem CID146307011
Molecular FormulaC25H22F2N8O
Molecular Weight488.50 g/mol
Exact Mass488.19
IUPAC Name3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
SMILESCN1CC[C@H](NCc2cccc(F)c2Cc2nc3c(N)nc(-c4cccc(C#N)c4F)cn3n2)C1=O
InChIInChI=1S/C25H22F2N8O/c1-34-9-8-19(25(34)36)30-12-15-5-3-7-18(26)17(15)10-21-32-24-23(29)31-20(13-35(24)33-21)16-6-2-4-14(11-28)22(16)27/h2-7,13,19,30H,8-10,12H2,1H3,(H2,29,31)/t19-/m0/s1
InChIKeyZDXMHXZUAZEZPY-IBGZPJMESA-N
XLogP2.43
TPSA125.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (CID 146307011) is 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is CN1CC[C@H](NCc2cccc(F)c2Cc2nc3c(N)nc(-c4cccc(C#N)c4F)cn3n2)C1=O.
What is the InChIKey of 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
The InChIKey is ZDXMHXZUAZEZPY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22F2N8O/c1-34-9-8-19(25(34)36)30-12-15-5-3-7-18(26)17(15)10-21-32-24-23(29)31-20(13-35(24)33-21)16-6-2-4-14(11-28)22(16)27/h2-7,13,19,30H,8-10,12H2,1H3,(H2,29,31)/t19-/m0/s1.
What are the key properties of 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?
3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile has a molecular weight of 488.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[[2-fluoro-6-[[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146307011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).