2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

C42H44N14O6 — CID 155258750

About 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide

2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 155258750) has the molecular formula C42H44N14O6 and a molecular weight of 840.91 g/mol. Its IUPAC name is 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
• PubChem CID: 155258750
• Molecular Formula: C42H44N14O6
• Molecular Weight: 840.91 g/mol
• Exact Mass: 840.36
• IUPAC Name: 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide
• SMILES: CNC(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@H]2C[C@@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5nc(C(=O)NC)co5)cnc43)CN(C(=O)CC#N)C2)n1
• InChI: InChI=1S/C42H44N14O6/c1-23-12-25(19-55(16-23)33(57)4-8-43)50-36-28-7-11-54(38(28)49-15-30(36)42-53-32(22-62-42)40(60)46-3)17-24-13-26(20-56(18-24)34(58)5-9-44)51-35-27-6-10-47-37(27)48-14-29(35)41-52-31(21-61-41)39(59)45-2/h6-7,10-11,14-15,21-26H,4-5,12-13,16-20H2,1-3H3,(H,45,59)(H,46,60)(H,49,50)(H2,47,48,51)/t23-,24-,25+,26-/m0/s1
• InChIKey: MTLIQPKUCFXMCH-SSUZURRFSA-N
• XLogP: 3.75
• TPSA: 269.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.91
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide (CID 155258750) is 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is CNC(=O)c1coc(-c2cnc3[nH]ccc3c2N[C@H]2C[C@@H](Cn3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5nc(C(=O)NC)co5)cnc43)CN(C(=O)CC#N)C2)n1.

What is the InChIKey of 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

The InChIKey is MTLIQPKUCFXMCH-SSUZURRFSA-N. The full InChI is InChI=1S/C42H44N14O6/c1-23-12-25(19-55(16-23)33(57)4-8-43)50-36-28-7-11-54(38(28)49-15-30(36)42-53-32(22-62-42)40(60)46-3)17-24-13-26(20-56(18-24)34(58)5-9-44)51-35-27-6-10-47-37(27)48-14-29(35)41-52-31(21-61-41)39(59)45-2/h6-7,10-11,14-15,21-26H,4-5,12-13,16-20H2,1-3H3,(H,45,59)(H,46,60)(H,49,50)(H2,47,48,51)/t23-,24-,25+,26-/m0/s1.

What are the key properties of 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide?

2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 840.91 g/mol, XLogP of 3.75, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3S,5S)-1-(2-cyanoacetyl)-5-[[4-[[(3R,5S)-1-(2-cyanoacetyl)-5-methylpiperidin-3-yl]amino]-5-[4-(methylcarbamoyl)-1,3-oxazol-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 155258750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).