5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine

C21H22FN5O2S — CID 118606086

IUPAC5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C[C@H]1N
InChIInChI=1S/C21H22FN5O2S/c1-13-11-27(12-18(13)23)30(28,29)20-5-3-2-4-15(20)14-6-7-16(17(22)8-14)19-9-26-21(24)10-25-19/h2-10,13,18H,11-12,23H2,1H3,(H2,24,26)/t13-,18+/m0/s1
InChIKeyMZKVECKXLFCFTF-SCLBCKFNSA-N
MW427.51 g/mol
LogP2.50
Rot. Bonds4

About 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine

5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine (PubChem CID 118606086) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine
PubChem CID118606086
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C[C@H]1N
InChIInChI=1S/C21H22FN5O2S/c1-13-11-27(12-18(13)23)30(28,29)20-5-3-2-4-15(20)14-6-7-16(17(22)8-14)19-9-26-21(24)10-25-19/h2-10,13,18H,11-12,23H2,1H3,(H2,24,26)/t13-,18+/m0/s1
InChIKeyMZKVECKXLFCFTF-SCLBCKFNSA-N
XLogP2.50
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine?
The IUPAC name of 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine (CID 118606086) is 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine.
What is the SMILES notation for 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine?
The canonical SMILES for 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine is C[C@H]1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C[C@H]1N.
What is the InChIKey of 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine?
The InChIKey is MZKVECKXLFCFTF-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-13-11-27(12-18(13)23)30(28,29)20-5-3-2-4-15(20)14-6-7-16(17(22)8-14)19-9-26-21(24)10-25-19/h2-10,13,18H,11-12,23H2,1H3,(H2,24,26)/t13-,18+/m0/s1.
What are the key properties of 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine?
5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine has a molecular weight of 427.51 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]sulfonylphenyl]-2-fluorophenyl]pyrazin-2-amine is sourced from PubChem (CID 118606086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).