3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide

C22H17F3N6O2S — CID 145216818

IUPAC3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
SMILESNC(=O)c1ccccc1Sc1cnc(N)c(C(=O)NC(c2c[nH]c3ccccc23)C(F)(F)F)n1
InChIInChI=1S/C22H17F3N6O2S/c23-22(24,25)18(13-9-28-14-7-3-1-5-11(13)14)31-21(33)17-19(26)29-10-16(30-17)34-15-8-4-2-6-12(15)20(27)32/h1-10,18,28H,(H2,26,29)(H2,27,32)(H,31,33)
InChIKeyJULOMOBZRNNSGY-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.82
Rot. Bonds6

About 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide

3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 145216818) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
PubChem CID145216818
Molecular FormulaC22H17F3N6O2S
Molecular Weight486.48 g/mol
Exact Mass486.11
IUPAC Name3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
SMILESNC(=O)c1ccccc1Sc1cnc(N)c(C(=O)NC(c2c[nH]c3ccccc23)C(F)(F)F)n1
InChIInChI=1S/C22H17F3N6O2S/c23-22(24,25)18(13-9-28-14-7-3-1-5-11(13)14)31-21(33)17-19(26)29-10-16(30-17)34-15-8-4-2-6-12(15)20(27)32/h1-10,18,28H,(H2,26,29)(H2,27,32)(H,31,33)
InChIKeyJULOMOBZRNNSGY-UHFFFAOYSA-N
XLogP3.82
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide (CID 145216818) is 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide is NC(=O)c1ccccc1Sc1cnc(N)c(C(=O)NC(c2c[nH]c3ccccc23)C(F)(F)F)n1.
What is the InChIKey of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is JULOMOBZRNNSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c23-22(24,25)18(13-9-28-14-7-3-1-5-11(13)14)31-21(33)17-19(26)29-10-16(30-17)34-15-8-4-2-6-12(15)20(27)32/h1-10,18,28H,(H2,26,29)(H2,27,32)(H,31,33).
What are the key properties of 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide?
3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-carbamoylphenyl)sulfanyl-N-[2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145216818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).