tert-butyl (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-carboxylate

C30H31ClF3N7O5S — CID 86676725

IUPACtert-butyl (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-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C30H31ClF3N7O5S/c1-18-5-7-20(8-6-18)47(44,45)41-15-22(21-11-19(31)12-36-26(21)41)23-13-35-14-25(38-23)40-10-9-39(28(43)46-29(2,3)4)16-24(40)27(42)37-17-30(32,33)34/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,37,42)/t24-/m1/s1
InChIKeyYYWSFIMVDBPDAU-XMMPIXPASA-N
MW694.14 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl (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-carboxylate

tert-butyl (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-carboxylate (PubChem CID 86676725) has the molecular formula C30H31ClF3N7O5S and a molecular weight of 694.14 g/mol. Its IUPAC name is tert-butyl (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-carboxylate.

Molecular Properties

Compound Nametert-butyl (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-carboxylate
PubChem CID86676725
Molecular FormulaC30H31ClF3N7O5S
Molecular Weight694.14 g/mol
Exact Mass693.17
IUPAC Nametert-butyl (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-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C30H31ClF3N7O5S/c1-18-5-7-20(8-6-18)47(44,45)41-15-22(21-11-19(31)12-36-26(21)41)23-13-35-14-25(38-23)40-10-9-39(28(43)46-29(2,3)4)16-24(40)27(42)37-17-30(32,33)34/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,37,42)/t24-/m1/s1
InChIKeyYYWSFIMVDBPDAU-XMMPIXPASA-N
XLogP4.80
TPSA139.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.14
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-carboxylate?
The IUPAC name of tert-butyl (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-carboxylate (CID 86676725) is tert-butyl (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-carboxylate.
What is the SMILES notation for tert-butyl (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-carboxylate?
The canonical SMILES for tert-butyl (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-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cncc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C(=O)NCC(F)(F)F)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of tert-butyl (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-carboxylate?
The InChIKey is YYWSFIMVDBPDAU-XMMPIXPASA-N. The full InChI is InChI=1S/C30H31ClF3N7O5S/c1-18-5-7-20(8-6-18)47(44,45)41-15-22(21-11-19(31)12-36-26(21)41)23-13-35-14-25(38-23)40-10-9-39(28(43)46-29(2,3)4)16-24(40)27(42)37-17-30(32,33)34/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,37,42)/t24-/m1/s1.
What are the key properties of tert-butyl (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-carboxylate?
tert-butyl (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-carboxylate has a molecular weight of 694.14 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-carboxylate is sourced from PubChem (CID 86676725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).