4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide

C96H128N22O12S4 — CID 158998477

IUPAC4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccccc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CC[C@@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccn4)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30N6O3S.C26H28N6O3S.C22H21N5O3S.C21H19N5O3S.15H2/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33;1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32;1-14(2)31(29,30)17-10-8-15(9-11-17)18-12-23-21-20(26-18)19(13-24-21)27-22(28)25-16-6-4-3-5-7-16;1-13(2)30(28,29)15-8-6-14(7-9-15)17-11-23-20-19(25-17)18(12-24-20)26-21(27)16-5-3-4-10-22-16;;;;;;;;;;;;;;;/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34);3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33);3-14H,1-2H3,(H,23,24)(H2,25,27,28);3-13H,1-2H3,(H,23,24)(H,26,27);15*1H/t20-;19-;;;;;;;;;;;;;;;;;/m01................./s1
InChIKeyJRASMPIVHUGYSD-XLPCOFNESA-N
MW1910.49 g/mol
LogP19.18
Rot. Bonds22

About 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide

4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide (PubChem CID 158998477) has the molecular formula C96H128N22O12S4 and a molecular weight of 1910.49 g/mol. Its IUPAC name is 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide
PubChem CID158998477
Molecular FormulaC96H128N22O12S4
Molecular Weight1910.49 g/mol
Exact Mass1908.90
IUPAC Name4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccccc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CC[C@@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccn4)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C27H30N6O3S.C26H28N6O3S.C22H21N5O3S.C21H19N5O3S.15H2/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33;1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32;1-14(2)31(29,30)17-10-8-15(9-11-17)18-12-23-21-20(26-18)19(13-24-21)27-22(28)25-16-6-4-3-5-7-16;1-13(2)30(28,29)15-8-6-14(7-9-15)17-11-23-20-19(25-17)18(12-24-20)26-21(27)16-5-3-4-10-22-16;;;;;;;;;;;;;;;/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34);3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33);3-14H,1-2H3,(H,23,24)(H2,25,27,28);3-13H,1-2H3,(H,23,24)(H,26,27);15*1H/t20-;19-;;;;;;;;;;;;;;;;;/m01................./s1
InChIKeyJRASMPIVHUGYSD-XLPCOFNESA-N
XLogP19.18
TPSA502.68 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.49
LogP ≤ 519.18
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Analyze 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide (CID 158998477) is 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)Nc4ccccc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CCC[C@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(N5CC[C@@H](N)C5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccn4)c3n2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide?
The InChIKey is JRASMPIVHUGYSD-XLPCOFNESA-N. The full InChI is InChI=1S/C27H30N6O3S.C26H28N6O3S.C22H21N5O3S.C21H19N5O3S.15H2/c1-17(2)37(35,36)22-11-7-18(8-12-22)23-14-29-26-25(31-23)24(15-30-26)32-27(34)19-5-9-21(10-6-19)33-13-3-4-20(28)16-33;1-16(2)36(34,35)21-9-5-17(6-10-21)22-13-28-25-24(30-22)23(14-29-25)31-26(33)18-3-7-20(8-4-18)32-12-11-19(27)15-32;1-14(2)31(29,30)17-10-8-15(9-11-17)18-12-23-21-20(26-18)19(13-24-21)27-22(28)25-16-6-4-3-5-7-16;1-13(2)30(28,29)15-8-6-14(7-9-15)17-11-23-20-19(25-17)18(12-24-20)26-21(27)16-5-3-4-10-22-16;;;;;;;;;;;;;;;/h5-12,14-15,17,20H,3-4,13,16,28H2,1-2H3,(H,29,30)(H,32,34);3-10,13-14,16,19H,11-12,15,27H2,1-2H3,(H,28,29)(H,31,33);3-14H,1-2H3,(H,23,24)(H2,25,27,28);3-13H,1-2H3,(H,23,24)(H,26,27);15*1H/t20-;19-;;;;;;;;;;;;;;;;;/m01................./s1.
What are the key properties of 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide?
4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide has a molecular weight of 1910.49 g/mol, XLogP of 19.18, 22 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopiperidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[(3R)-3-aminopyrrolidin-1-yl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;molecular hydrogen;1-phenyl-3-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]urea;N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carboxamide is sourced from PubChem (CID 158998477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).