4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile

C23H22FN5 — CID 176990216

IUPAC4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNC(c2cccc(F)c2)C2CNc3cccnc3N2)cc1
InChIInChI=1S/C23H22FN5/c24-19-4-1-3-18(13-19)22(21-15-28-20-5-2-11-27-23(20)29-21)26-12-10-16-6-8-17(14-25)9-7-16/h1-9,11,13,21-22,26,28H,10,12,15H2,(H,27,29)
InChIKeyVGMIUVHVHROBTH-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.87
Rot. Bonds6

About 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile

4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile (PubChem CID 176990216) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
PubChem CID176990216
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
SMILESN#Cc1ccc(CCNC(c2cccc(F)c2)C2CNc3cccnc3N2)cc1
InChIInChI=1S/C23H22FN5/c24-19-4-1-3-18(13-19)22(21-15-28-20-5-2-11-27-23(20)29-21)26-12-10-16-6-8-17(14-25)9-7-16/h1-9,11,13,21-22,26,28H,10,12,15H2,(H,27,29)
InChIKeyVGMIUVHVHROBTH-UHFFFAOYSA-N
XLogP3.87
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[phenyl(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile
CID 176990480
4-[2-[[(3S)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methylamino]ethyl]benzonitrile
CID 176991303
(3R)-3-[(R)-[2-(4-cyanophenyl)ethylamino]-(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carbonitrile
CID 177174650
2-[3-[2-[[(S)-[(2R)-8-cyano-1,2,3,4-tetrahydroquinoxalin-2-yl]-(3-fluorophenyl)methyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 176991354
N-[(S)-(6-methoxy-2-pyridinyl)-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]methyl]-2-(4-methylphenyl)ethanamine
CID 176990936
4-[(2R)-1-[(1R)-1-phenyl-2-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]propoxy]propan-2-yl]benzonitrile
CID 176991518
2-[3-[2-[[(R)-[(2R)-8-cyano-6-fluoro-1,2,3,4-tetrahydroquinoxalin-2-yl]-phenylmethyl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 176990890
ethane;4-[2-[[[7-[(Z)-1-imino-4-methylpent-2-en-2-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]-pyridin-3-ylmethyl]amino]ethyl]benzonitrile
CID 176991007
(1R)-1-[(3R)-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl]ethanamine
CID 176991498
1-(3-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114870966
4-[2-[[[7-[(Z)-3-methylimino-1-phosphanylprop-1-en-2-yl]-2-oxo-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-yl]-phenylmethyl]amino]ethyl]benzonitrile
CID 176991302
(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenyl-N-(5-pyrazolidin-4-yl-2-pyridinyl)acetamide
CID 164515055

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile (CID 176990216) is 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile is N#Cc1ccc(CCNC(c2cccc(F)c2)C2CNc3cccnc3N2)cc1.
What is the InChIKey of 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile?
The InChIKey is VGMIUVHVHROBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5/c24-19-4-1-3-18(13-19)22(21-15-28-20-5-2-11-27-23(20)29-21)26-12-10-16-6-8-17(14-25)9-7-16/h1-9,11,13,21-22,26,28H,10,12,15H2,(H,27,29).
What are the key properties of 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile?
4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile has a molecular weight of 387.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3-fluorophenyl)-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-3-yl)methyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 176990216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).