methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate

C26H25F3N6O5S — CID 71253220

IUPACmethyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c(-c1cncc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25F3N6O5S/c1-15(2)22(24(36)32-14-26(27,28)29)34-21-12-30-11-20(33-21)19-13-35(41(38,39)17-7-5-4-6-8-17)23-18(19)9-16(10-31-23)25(37)40-3/h4-13,15,22H,14H2,1-3H3,(H,32,36)(H,33,34)/t22-/m1/s1
InChIKeyJHWXUPLPSWSTFB-JOCHJYFZSA-N
MW590.58 g/mol
LogP3.63
Rot. Bonds9

About methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 71253220) has the molecular formula C26H25F3N6O5S and a molecular weight of 590.58 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID71253220
Molecular FormulaC26H25F3N6O5S
Molecular Weight590.58 g/mol
Exact Mass590.16
IUPAC Namemethyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c(-c1cncc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25F3N6O5S/c1-15(2)22(24(36)32-14-26(27,28)29)34-21-12-30-11-20(33-21)19-13-35(41(38,39)17-7-5-4-6-8-17)23-18(19)9-16(10-31-23)25(37)40-3/h4-13,15,22H,14H2,1-3H3,(H,32,36)(H,33,34)/t22-/m1/s1
InChIKeyJHWXUPLPSWSTFB-JOCHJYFZSA-N
XLogP3.63
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 71253220) is methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(c1)c(-c1cncc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is JHWXUPLPSWSTFB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25F3N6O5S/c1-15(2)22(24(36)32-14-26(27,28)29)34-21-12-30-11-20(33-21)19-13-35(41(38,39)17-7-5-4-6-8-17)23-18(19)9-16(10-31-23)25(37)40-3/h4-13,15,22H,14H2,1-3H3,(H,32,36)(H,33,34)/t22-/m1/s1.
What are the key properties of methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 590.58 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 71253220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).