3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile

C16H14F2N8 — CID 25171878

IUPAC3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
SMILESCc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cc3F)n2)n[nH]1
InChIInChI=1S/C16H14F2N8/c1-8-3-13(26-25-8)23-14-7-20-12(5-19)16(24-14)22-9(2)15-11(18)4-10(17)6-21-15/h3-4,6-7,9H,1-2H3,(H3,22,23,24,25,26)/t9-/m0/s1
InChIKeySUPBZGYECNTIKJ-VIFPVBQESA-N
MW356.34 g/mol
LogP2.97
Rot. Bonds5

About 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile

3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile (PubChem CID 25171878) has the molecular formula C16H14F2N8 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
PubChem CID25171878
Molecular FormulaC16H14F2N8
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile
SMILESCc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cc3F)n2)n[nH]1
InChIInChI=1S/C16H14F2N8/c1-8-3-13(26-25-8)23-14-7-20-12(5-19)16(24-14)22-9(2)15-11(18)4-10(17)6-21-15/h3-4,6-7,9H,1-2H3,(H3,22,23,24,25,26)/t9-/m0/s1
InChIKeySUPBZGYECNTIKJ-VIFPVBQESA-N
XLogP2.97
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile (CID 25171878) is 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile is Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cc3F)n2)n[nH]1.
What is the InChIKey of 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
The InChIKey is SUPBZGYECNTIKJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F2N8/c1-8-3-13(26-25-8)23-14-7-20-12(5-19)16(24-14)22-9(2)15-11(18)4-10(17)6-21-15/h3-4,6-7,9H,1-2H3,(H3,22,23,24,25,26)/t9-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile?
3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile has a molecular weight of 356.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]amino]-5-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 25171878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).