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

C53H49N19O5S — CID 155258749

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

3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258749) has the molecular formula C53H49N19O5S and a molecular weight of 1064.17 g/mol. Its IUPAC name is 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258749
• Molecular Formula: C53H49N19O5S
• Molecular Weight: 1064.17 g/mol
• Exact Mass: 1063.39
• IUPAC Name: 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nncs3)cnc3c2ccn3[C@@H]2C[C@H](Nc3c(-c4ncco4)cnc4c3ccn4[C@H]3C[C@@H](Nc4c(-c5ncco5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)CN(C(=O)CC#N)C2)C1
• InChI: InChI=1S/C53H49N19O5S/c54-9-3-42(73)68-15-1-2-31(25-68)64-47-38-8-17-72(50(38)62-24-41(47)53-67-63-30-78-53)35-21-33(27-70(29-35)44(75)5-11-56)66-46-37-7-16-71(49(37)61-23-40(46)52-59-14-19-77-52)34-20-32(26-69(28-34)43(74)4-10-55)65-45-36-6-12-57-48(36)60-22-39(45)51-58-13-18-76-51/h6-8,12-14,16-19,22-24,30-35H,1-5,15,20-21,25-29H2,(H,61,66)(H,62,64)(H2,57,60,65)/t31-,32-,33+,34+,35-/m1/s1
• InChIKey: ATFCFEJHZZTXII-HPRFQDQJSA-N
• XLogP: 6.74
• TPSA: 310.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.17
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155258749) is 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nncs3)cnc3c2ccn3[C@@H]2C[C@H](Nc3c(-c4ncco4)cnc4c3ccn4[C@H]3C[C@@H](Nc4c(-c5ncco5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)CN(C(=O)CC#N)C2)C1.

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

The InChIKey is ATFCFEJHZZTXII-HPRFQDQJSA-N. The full InChI is InChI=1S/C53H49N19O5S/c54-9-3-42(73)68-15-1-2-31(25-68)64-47-38-8-17-72(50(38)62-24-41(47)53-67-63-30-78-53)35-21-33(27-70(29-35)44(75)5-11-56)66-46-37-7-16-71(49(37)61-23-40(46)52-59-14-19-77-52)34-20-32(26-69(28-34)43(74)4-10-55)65-45-36-6-12-57-48(36)60-22-39(45)51-58-13-18-76-51/h6-8,12-14,16-19,22-24,30-35H,1-5,15,20-21,25-29H2,(H,61,66)(H,62,64)(H2,57,60,65)/t31-,32-,33+,34+,35-/m1/s1.

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

3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1064.17 g/mol, XLogP of 6.74, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[1-[(3S,5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3-oxazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).