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

C17H16FN7 — CID 25172087

IUPAC3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
SMILESCc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C17H16FN7/c1-10-7-15(25-24-10)22-16-9-20-14(8-19)17(23-16)21-11(2)12-3-5-13(18)6-4-12/h3-7,9,11H,1-2H3,(H3,21,22,23,24,25)/t11-/m0/s1
InChIKeyFCJWFUOXFWTEFS-NSHDSACASA-N
MW337.36 g/mol
LogP3.44
Rot. Bonds5

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

3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile (PubChem CID 25172087) has the molecular formula C17H16FN7 and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
PubChem CID25172087
Molecular FormulaC17H16FN7
Molecular Weight337.36 g/mol
Exact Mass337.15
IUPAC Name3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
SMILESCc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C17H16FN7/c1-10-7-15(25-24-10)22-16-9-20-14(8-19)17(23-16)21-11(2)12-3-5-13(18)6-4-12/h3-7,9,11H,1-2H3,(H3,21,22,23,24,25)/t11-/m0/s1
InChIKeyFCJWFUOXFWTEFS-NSHDSACASA-N
XLogP3.44
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile (CID 25172087) is 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile is Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cc3)n2)n[nH]1.
What is the InChIKey of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The InChIKey is FCJWFUOXFWTEFS-NSHDSACASA-N. The full InChI is InChI=1S/C17H16FN7/c1-10-7-15(25-24-10)22-16-9-20-14(8-19)17(23-16)21-11(2)12-3-5-13(18)6-4-12/h3-7,9,11H,1-2H3,(H3,21,22,23,24,25)/t11-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile has a molecular weight of 337.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 25172087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).