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

C58H58N18O10S2 — CID 155258720

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

3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258720) has the molecular formula C58H58N18O10S2 and a molecular weight of 1231.35 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258720
• Molecular Formula: C58H58N18O10S2
• Molecular Weight: 1231.35 g/mol
• Exact Mass: 1230.40
• IUPAC Name: 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1coc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5nc(S(C)(=O)=O)co5)cnc5c4ccn5[C@H]4C[C@@H](Nc5c(-c6nc(S(C)(=O)=O)co6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)n1
• InChI: InChI=1S/C58H58N18O10S2/c1-32-17-34(24-72(23-32)47(77)5-11-59)67-51-40-9-15-76(54(40)64-21-43(51)56-66-33(2)29-84-56)38-19-36(26-74(28-38)49(79)7-13-61)69-52-41-10-16-75(55(41)65-22-44(52)58-71-46(31-86-58)88(4,82)83)37-18-35(25-73(27-37)48(78)6-12-60)68-50-39-8-14-62-53(39)63-20-42(50)57-70-45(30-85-57)87(3,80)81/h8-10,14-16,20-22,29-32,34-38H,5-7,17-19,23-28H2,1-4H3,(H,64,67)(H,65,69)(H2,62,63,68)/t32-,34+,35+,36+,37-,38?/m0/s1
• InChIKey: OIXBEDWTGFLFBI-ZINSFQLHSA-N
• XLogP: 6.24
• TPSA: 379.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.35
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258720) is 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is Cc1coc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5nc(S(C)(=O)=O)co5)cnc5c4ccn5[C@H]4C[C@@H](Nc5c(-c6nc(S(C)(=O)=O)co6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)n1.

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

The InChIKey is OIXBEDWTGFLFBI-ZINSFQLHSA-N. The full InChI is InChI=1S/C58H58N18O10S2/c1-32-17-34(24-72(23-32)47(77)5-11-59)67-51-40-9-15-76(54(40)64-21-43(51)56-66-33(2)29-84-56)38-19-36(26-74(28-38)49(79)7-13-61)69-52-41-10-16-75(55(41)65-22-44(52)58-71-46(31-86-58)88(4,82)83)37-18-35(25-73(27-37)48(78)6-12-60)68-50-39-8-14-62-53(39)63-20-42(50)57-70-45(30-85-57)87(3,80)81/h8-10,14-16,20-22,29-32,34-38H,5-7,17-19,23-28H2,1-4H3,(H,64,67)(H,65,69)(H2,62,63,68)/t32-,34+,35+,36+,37-,38?/m0/s1.

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

3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1231.35 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methylsulfonyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).