(3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid

C26H23ClF3N7O5S — CID 71252677

IUPAC(3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCN(C(=O)O)C[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C26H23ClF3N7O5S/c1-15-2-4-17(5-3-15)43(41,42)37-12-19(18-8-16(27)9-32-23(18)37)20-10-31-11-22(34-20)36-7-6-35(25(39)40)13-21(36)24(38)33-14-26(28,29)30/h2-5,8-12,21H,6-7,13-14H2,1H3,(H,33,38)(H,39,40)/t21-/m1/s1
InChIKeyKBSBWYWZOWTUNV-OAQYLSRUSA-N
MW638.03 g/mol
LogP3.54
Rot. Bonds6

About (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid

(3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid (PubChem CID 71252677) has the molecular formula C26H23ClF3N7O5S and a molecular weight of 638.03 g/mol. Its IUPAC name is (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
PubChem CID71252677
Molecular FormulaC26H23ClF3N7O5S
Molecular Weight638.03 g/mol
Exact Mass637.11
IUPAC Name(3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCN(C(=O)O)C[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C26H23ClF3N7O5S/c1-15-2-4-17(5-3-15)43(41,42)37-12-19(18-8-16(27)9-32-23(18)37)20-10-31-11-22(34-20)36-7-6-35(25(39)40)13-21(36)24(38)33-14-26(28,29)30/h2-5,8-12,21H,6-7,13-14H2,1H3,(H,33,38)(H,39,40)/t21-/m1/s1
InChIKeyKBSBWYWZOWTUNV-OAQYLSRUSA-N
XLogP3.54
TPSA150.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.03
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid (CID 71252677) is (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCN(C(=O)O)C[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
The InChIKey is KBSBWYWZOWTUNV-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H23ClF3N7O5S/c1-15-2-4-17(5-3-15)43(41,42)37-12-19(18-8-16(27)9-32-23(18)37)20-10-31-11-22(34-20)36-7-6-35(25(39)40)13-21(36)24(38)33-14-26(28,29)30/h2-5,8-12,21H,6-7,13-14H2,1H3,(H,33,38)(H,39,40)/t21-/m1/s1.
What are the key properties of (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid?
(3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid has a molecular weight of 638.03 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 71252677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).