2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen

C25H29FN6O — CID 159867904

IUPAC2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(C(N)CF)cc2)no1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H23FN6O.3H2/c1-15-24(22-11-20(32-33-22)17-6-4-16(5-7-17)19(28)12-26)31-21(13-30-15)18-8-9-29-23(10-18)25(2,3)14-27;;;/h4-11,13,19H,12,28H2,1-3H3;3*1H
InChIKeyNRYRGLQTBKMMLQ-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.68
Rot. Bonds6

About 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen

2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen (PubChem CID 159867904) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen.

Molecular Properties

Compound Name2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen
PubChem CID159867904
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen
SMILESCc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(C(N)CF)cc2)no1.[H][H].[H][H].[H][H]
InChIInChI=1S/C25H23FN6O.3H2/c1-15-24(22-11-20(32-33-22)17-6-4-16(5-7-17)19(28)12-26)31-21(13-30-15)18-8-9-29-23(10-18)25(2,3)14-27;;;/h4-11,13,19H,12,28H2,1-3H3;3*1H
InChIKeyNRYRGLQTBKMMLQ-UHFFFAOYSA-N
XLogP5.68
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
The IUPAC name of 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen (CID 159867904) is 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen.
What is the SMILES notation for 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
The canonical SMILES for 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen is Cc1ncc(-c2ccnc(C(C)(C)C#N)c2)nc1-c1cc(-c2ccc(C(N)CF)cc2)no1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
The InChIKey is NRYRGLQTBKMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O.3H2/c1-15-24(22-11-20(32-33-22)17-6-4-16(5-7-17)19(28)12-26)31-21(13-30-15)18-8-9-29-23(10-18)25(2,3)14-27;;;/h4-11,13,19H,12,28H2,1-3H3;3*1H.
What are the key properties of 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen?
2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen has a molecular weight of 448.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-[4-(1-amino-2-fluoroethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile;molecular hydrogen is sourced from PubChem (CID 159867904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).