(2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C25H23ClF3N7O3S — CID 71252786

IUPAC(2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCNC[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H23ClF3N7O3S/c1-15-2-4-17(5-3-15)40(38,39)36-13-19(18-8-16(26)9-32-23(18)36)20-10-31-12-22(34-20)35-7-6-30-11-21(35)24(37)33-14-25(27,28)29/h2-5,8-10,12-13,21,30H,6-7,11,14H2,1H3,(H,33,37)/t21-/m1/s1
InChIKeyYFIGJEXUTLTWLL-OAQYLSRUSA-N
MW594.02 g/mol
LogP3.15
Rot. Bonds6

About (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 71252786) has the molecular formula C25H23ClF3N7O3S and a molecular weight of 594.02 g/mol. Its IUPAC name is (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID71252786
Molecular FormulaC25H23ClF3N7O3S
Molecular Weight594.02 g/mol
Exact Mass593.12
IUPAC Name(2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCNC[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C25H23ClF3N7O3S/c1-15-2-4-17(5-3-15)40(38,39)36-13-19(18-8-16(26)9-32-23(18)36)20-10-31-12-22(34-20)35-7-6-30-11-21(35)24(37)33-14-25(27,28)29/h2-5,8-10,12-13,21,30H,6-7,11,14H2,1H3,(H,33,37)/t21-/m1/s1
InChIKeyYFIGJEXUTLTWLL-OAQYLSRUSA-N
XLogP3.15
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.02
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 71252786) is (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCNC[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is YFIGJEXUTLTWLL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23ClF3N7O3S/c1-15-2-4-17(5-3-15)40(38,39)36-13-19(18-8-16(26)9-32-23(18)36)20-10-31-12-22(34-20)35-7-6-30-11-21(35)24(37)33-14-25(27,28)29/h2-5,8-10,12-13,21,30H,6-7,11,14H2,1H3,(H,33,37)/t21-/m1/s1.
What are the key properties of (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 594.02 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 71252786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).