N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen

C74H87N13O13S3 — CID 158667337

About N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen

N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen (PubChem CID 158667337) has the molecular formula C74H87N13O13S3 and a molecular weight of 1462.79 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen
• PubChem CID: 158667337
• Molecular Formula: C74H87N13O13S3
• Molecular Weight: 1462.79 g/mol
• Exact Mass: 1461.57
• IUPAC Name: N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N(CC(N)=O)C4CCCC4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)C(C(=O)N2CCOc4ccccc4C2)=CC3)cc1.[H][H].[H][H]
• InChI: InChI=1S/C26H25N3O4S.C25H31N5O5S.C23H27N5O4S.2H2/c1-17(2)34(31,32)20-9-7-18(8-10-20)23-15-27-22-12-11-21(25(22)28-23)26(30)29-13-14-33-24-6-4-3-5-19(24)16-29;1-16(2)36(33,34)18-8-6-17(7-9-18)20-15-27-22-21(28-20)19(14-26-22)23(31)29-10-12-30(13-11-29)24(32)35-25(3,4)5;1-14(2)33(31,32)17-9-7-15(8-10-17)19-12-26-22-21(27-19)18(11-25-22)23(30)28(13-20(24)29)16-5-3-4-6-16;;/h3-11,15,17H,12-14,16H2,1-2H3;6-9,14-16H,10-13H2,1-5H3,(H,26,27);7-12,14,16H,3-6,13H2,1-2H3,(H2,24,29)(H,25,26);2*1H
• InChIKey: IDNHWBQCONRFIQ-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 354.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.79
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen?

The IUPAC name of N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen (CID 158667337) is N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen?

The canonical SMILES for N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N(CC(N)=O)C4CCCC4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3c(n2)C(C(=O)N2CCOc4ccccc4C2)=CC3)cc1.[H][H].[H][H].

What is the InChIKey of N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen?

The InChIKey is IDNHWBQCONRFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S.C25H31N5O5S.C23H27N5O4S.2H2/c1-17(2)34(31,32)20-9-7-18(8-10-20)23-15-27-22-12-11-21(25(22)28-23)26(30)29-13-14-33-24-6-4-3-5-19(24)16-29;1-16(2)36(33,34)18-8-6-17(7-9-18)20-15-27-22-21(28-20)19(14-26-22)23(31)29-10-12-30(13-11-29)24(32)35-25(3,4)5;1-14(2)33(31,32)17-9-7-15(8-10-17)19-12-26-22-21(27-19)18(11-25-22)23(30)28(13-20(24)29)16-5-3-4-6-16;;/h3-11,15,17H,12-14,16H2,1-2H3;6-9,14-16H,10-13H2,1-5H3,(H,26,27);7-12,14,16H,3-6,13H2,1-2H3,(H2,24,29)(H,25,26);2*1H.

What are the key properties of N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen?

N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen has a molecular weight of 1462.79 g/mol, XLogP of 10.36, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;tert-butyl 4-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperazine-1-carboxylate;3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-(4-propan-2-ylsulfonylphenyl)-7H-cyclopenta[b]pyrazin-5-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158667337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).