5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C23H20FN7O — CID 118294758

IUPAC5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(CNCc2ccc(F)cc2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H20FN7O/c1-32-21-8-16(12-26-11-15-2-5-17(24)6-3-15)4-7-19(21)20-9-22(31-30-20)29-23-14-27-18(10-25)13-28-23/h2-9,13-14,26H,11-12H2,1H3,(H2,28,29,30,31)
InChIKeyWMINEXZJUOPEAH-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.92
Rot. Bonds8

About 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 118294758) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID118294758
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(CNCc2ccc(F)cc2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C23H20FN7O/c1-32-21-8-16(12-26-11-15-2-5-17(24)6-3-15)4-7-19(21)20-9-22(31-30-20)29-23-14-27-18(10-25)13-28-23/h2-9,13-14,26H,11-12H2,1H3,(H2,28,29,30,31)
InChIKeyWMINEXZJUOPEAH-UHFFFAOYSA-N
XLogP3.92
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Prexasertib
CID 46700756
Chk1-IN-5
CID 130299459
4-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 42602949
6-(3-fluoro-2-methyl-4-pyridinyl)-5-methoxy-N-(1-methylpiperidin-4-yl)-1H-indazol-3-amine
CID 166635576
4-(3-(6-(2,4-difluorophenylamino)-1H-pyrazolo[3,4-b]pyrazin-3-yl)-4-methoxyphenyl)-2-methylbut-3-yn-2-ol
CID 11697791
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine
CID 42632653
N-[(4-fluorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
CID 42632772
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile
CID 42632900
ethyl N-[3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-5-fluoro-3-methoxyphenoxy]propyl]carbamate
CID 130299467
5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine
CID 134327706
3-(3-methoxyphenyl)-N-phenyl-2H-pyrazolo[3,4-b]pyridin-5-amine
CID 164617305
US10010547, Example 6
CID 146047510

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 118294758) is 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CNCc2ccc(F)cc2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is WMINEXZJUOPEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-32-21-8-16(12-26-11-15-2-5-17(24)6-3-15)4-7-19(21)20-9-22(31-30-20)29-23-14-27-18(10-25)13-28-23/h2-9,13-14,26H,11-12H2,1H3,(H2,28,29,30,31).
What are the key properties of 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 429.46 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118294758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).