1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile

C23H23FN4O2S — CID 138712339

IUPAC1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile
SMILESC=C(/C=C(F)\C(=C/C)c1cnc(N)cn1)c1ccccc1S(=O)(=O)C1(C#N)CCCC1
InChIInChI=1S/C23H23FN4O2S/c1-3-17(20-13-28-22(26)14-27-20)19(24)12-16(2)18-8-4-5-9-21(18)31(29,30)23(15-25)10-6-7-11-23/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H2,26,28)/b17-3+,19-12+
InChIKeyXOGHBHMBORBSKH-JSURSCRMSA-N
MW438.53 g/mol
LogP4.64
Rot. Bonds6

About 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile

1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile (PubChem CID 138712339) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile
PubChem CID138712339
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile
SMILESC=C(/C=C(F)\C(=C/C)c1cnc(N)cn1)c1ccccc1S(=O)(=O)C1(C#N)CCCC1
InChIInChI=1S/C23H23FN4O2S/c1-3-17(20-13-28-22(26)14-27-20)19(24)12-16(2)18-8-4-5-9-21(18)31(29,30)23(15-25)10-6-7-11-23/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H2,26,28)/b17-3+,19-12+
InChIKeyXOGHBHMBORBSKH-JSURSCRMSA-N
XLogP4.64
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile (CID 138712339) is 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile is C=C(/C=C(F)\C(=C/C)c1cnc(N)cn1)c1ccccc1S(=O)(=O)C1(C#N)CCCC1.
What is the InChIKey of 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile?
The InChIKey is XOGHBHMBORBSKH-JSURSCRMSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-3-17(20-13-28-22(26)14-27-20)19(24)12-16(2)18-8-4-5-9-21(18)31(29,30)23(15-25)10-6-7-11-23/h3-5,8-9,12-14H,2,6-7,10-11H2,1H3,(H2,26,28)/b17-3+,19-12+.
What are the key properties of 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile?
1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E,5Z)-5-(5-aminopyrazin-2-yl)-4-fluorohepta-1,3,5-trien-2-yl]phenyl]sulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 138712339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).