2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid

C17H17ClF3N5O2S — CID 146563046

IUPAC2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid
SMILESNc1cccc(Sc2ncc(N3CCC(C(C(=O)O)C(F)(F)F)C3)nc2N)c1Cl
InChIInChI=1S/C17H17ClF3N5O2S/c18-13-9(22)2-1-3-10(13)29-15-14(23)25-11(6-24-15)26-5-4-8(7-26)12(16(27)28)17(19,20)21/h1-3,6,8,12H,4-5,7,22H2,(H2,23,25)(H,27,28)
InChIKeyNLBYQNNQGSXIAD-UHFFFAOYSA-N
MW447.87 g/mol
LogP3.54
Rot. Bonds5

About 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid

2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid (PubChem CID 146563046) has the molecular formula C17H17ClF3N5O2S and a molecular weight of 447.87 g/mol. Its IUPAC name is 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid
PubChem CID146563046
Molecular FormulaC17H17ClF3N5O2S
Molecular Weight447.87 g/mol
Exact Mass447.07
IUPAC Name2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid
SMILESNc1cccc(Sc2ncc(N3CCC(C(C(=O)O)C(F)(F)F)C3)nc2N)c1Cl
InChIInChI=1S/C17H17ClF3N5O2S/c18-13-9(22)2-1-3-10(13)29-15-14(23)25-11(6-24-15)26-5-4-8(7-26)12(16(27)28)17(19,20)21/h1-3,6,8,12H,4-5,7,22H2,(H2,23,25)(H,27,28)
InChIKeyNLBYQNNQGSXIAD-UHFFFAOYSA-N
XLogP3.54
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid (CID 146563046) is 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid is Nc1cccc(Sc2ncc(N3CCC(C(C(=O)O)C(F)(F)F)C3)nc2N)c1Cl.
What is the InChIKey of 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid?
The InChIKey is NLBYQNNQGSXIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2S/c18-13-9(22)2-1-3-10(13)29-15-14(23)25-11(6-24-15)26-5-4-8(7-26)12(16(27)28)17(19,20)21/h1-3,6,8,12H,4-5,7,22H2,(H2,23,25)(H,27,28).
What are the key properties of 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid?
2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid has a molecular weight of 447.87 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 146563046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).