N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid

C97H96N18O16S4 — CID 159329560

IUPACN-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(CN[C@H]5CCOC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1.CC(CCO)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4)c3n2)cc1.CNCc1cccc(C(=O)Nc2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1
InChIInChI=1S/C27H29N5O4S.C24H25N5O3S.C23H20N4O5S.C23H22N4O4S/c1-17(2)37(34,35)22-9-7-19(8-10-22)23-14-29-26-25(31-23)24(15-30-26)32-27(33)20-5-3-18(4-6-20)13-28-21-11-12-36-16-21;1-15(2)33(31,32)19-9-7-17(8-10-19)20-13-26-23-22(28-20)21(14-27-23)29-24(30)18-6-4-5-16(11-18)12-25-3;1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30;1-15(11-12-28)32(30,31)18-9-7-16(8-10-18)19-13-24-22-21(26-19)20(14-25-22)27-23(29)17-5-3-2-4-6-17/h3-10,14-15,17,21,28H,11-13,16H2,1-2H3,(H,29,30)(H,32,33);4-11,13-15,25H,12H2,1-3H3,(H,26,27)(H,29,30);3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30);2-10,13-15,28H,11-12H2,1H3,(H,24,25)(H,27,29)/t21-;;;/m0.../s1
InChIKeyLEUNDKXMHMOVTQ-YDULTXHLSA-N
MW1898.21 g/mol
LogP14.90
Rot. Bonds28

About N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid

N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid (PubChem CID 159329560) has the molecular formula C97H96N18O16S4 and a molecular weight of 1898.21 g/mol. Its IUPAC name is N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound NameN-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
PubChem CID159329560
Molecular FormulaC97H96N18O16S4
Molecular Weight1898.21 g/mol
Exact Mass1896.61
IUPAC NameN-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(CN[C@H]5CCOC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1.CC(CCO)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4)c3n2)cc1.CNCc1cccc(C(=O)Nc2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1
InChIInChI=1S/C27H29N5O4S.C24H25N5O3S.C23H20N4O5S.C23H22N4O4S/c1-17(2)37(34,35)22-9-7-19(8-10-22)23-14-29-26-25(31-23)24(15-30-26)32-27(33)20-5-3-18(4-6-20)13-28-21-11-12-36-16-21;1-15(2)33(31,32)19-9-7-17(8-10-19)20-13-26-23-22(28-20)21(14-27-23)29-24(30)18-6-4-5-16(11-18)12-25-3;1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30;1-15(11-12-28)32(30,31)18-9-7-16(8-10-18)19-13-24-22-21(26-19)20(14-25-22)27-23(29)17-5-3-2-4-6-17/h3-10,14-15,17,21,28H,11-13,16H2,1-2H3,(H,29,30)(H,32,33);4-11,13-15,25H,12H2,1-3H3,(H,26,27)(H,29,30);3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30);2-10,13-15,28H,11-12H2,1H3,(H,24,25)(H,27,29)/t21-;;;/m0.../s1
InChIKeyLEUNDKXMHMOVTQ-YDULTXHLSA-N
XLogP14.90
TPSA510.06 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001898.21
LogP ≤ 514.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
The IUPAC name of N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid (CID 159329560) is N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid.
What is the SMILES notation for N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
The canonical SMILES for N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(CN[C@H]5CCOC5)cc4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4cccc(C(=O)O)c4)c3n2)cc1.CC(CCO)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccccc4)c3n2)cc1.CNCc1cccc(C(=O)Nc2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c1.
What is the InChIKey of N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
The InChIKey is LEUNDKXMHMOVTQ-YDULTXHLSA-N. The full InChI is InChI=1S/C27H29N5O4S.C24H25N5O3S.C23H20N4O5S.C23H22N4O4S/c1-17(2)37(34,35)22-9-7-19(8-10-22)23-14-29-26-25(31-23)24(15-30-26)32-27(33)20-5-3-18(4-6-20)13-28-21-11-12-36-16-21;1-15(2)33(31,32)19-9-7-17(8-10-19)20-13-26-23-22(28-20)21(14-27-23)29-24(30)18-6-4-5-16(11-18)12-25-3;1-13(2)33(31,32)17-8-6-14(7-9-17)18-11-24-21-20(26-18)19(12-25-21)27-22(28)15-4-3-5-16(10-15)23(29)30;1-15(11-12-28)32(30,31)18-9-7-16(8-10-18)19-13-24-22-21(26-19)20(14-25-22)27-23(29)17-5-3-2-4-6-17/h3-10,14-15,17,21,28H,11-13,16H2,1-2H3,(H,29,30)(H,32,33);4-11,13-15,25H,12H2,1-3H3,(H,26,27)(H,29,30);3-13H,1-2H3,(H,24,25)(H,27,28)(H,29,30);2-10,13-15,28H,11-12H2,1H3,(H,24,25)(H,27,29)/t21-;;;/m0.../s1.
What are the key properties of N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid?
N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid has a molecular weight of 1898.21 g/mol, XLogP of 14.90, 28 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-hydroxybutan-2-ylsulfonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-(methylaminomethyl)-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;4-[[[(3S)-oxolan-3-yl]amino]methyl]-N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide;3-[[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 159329560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).