4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile

C25H26FN5O — CID 118610179

IUPAC4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(NC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C25H26FN5O/c1-3-16-4-6-18(7-5-16)23-22(19-8-9-20(13-27)21(26)12-19)30-24(25(32)31(23)2)29-15-17-10-11-28-14-17/h4-9,12,17,28H,3,10-11,14-15H2,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeyXMLPQBIHEWMCFM-KRWDZBQOSA-N
MW431.52 g/mol
LogP3.71
Rot. Bonds6

About 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile

4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610179) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610179
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(NC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C25H26FN5O/c1-3-16-4-6-18(7-5-16)23-22(19-8-9-20(13-27)21(26)12-19)30-24(25(32)31(23)2)29-15-17-10-11-28-14-17/h4-9,12,17,28H,3,10-11,14-15H2,1-2H3,(H,29,30)/t17-/m0/s1
InChIKeyXMLPQBIHEWMCFM-KRWDZBQOSA-N
XLogP3.71
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile (CID 118610179) is 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile is CCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(NC[C@H]3CCNC3)c(=O)n2C)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is XMLPQBIHEWMCFM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-3-16-4-6-18(7-5-16)23-22(19-8-9-20(13-27)21(26)12-19)30-24(25(32)31(23)2)29-15-17-10-11-28-14-17/h4-9,12,17,28H,3,10-11,14-15H2,1-2H3,(H,29,30)/t17-/m0/s1.
What are the key properties of 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile?
4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 431.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]pyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).