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

C35H33N13O3S — CID 155717650

About 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-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-[[5-(1,3-oxazol-2-yl)-1H-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 155717650) has the molecular formula C35H33N13O3S and a molecular weight of 715.80 g/mol. Its IUPAC name is 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-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-[[5-(1,3-oxazol-2-yl)-1H-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: 155717650
• Molecular Formula: C35H33N13O3S
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.26
• IUPAC Name: 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-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)cnc4[nH]ccc34)CN(C(=O)CC#N)C2)C1
• InChI: InChI=1S/C35H33N13O3S/c36-7-3-28(49)46-11-1-2-21(17-46)43-31-25-6-12-48(33(25)41-16-27(31)35-45-42-20-52-35)23-14-22(18-47(19-23)29(50)4-8-37)44-30-24-5-9-38-32(24)40-15-26(30)34-39-10-13-51-34/h5-6,9-10,12-13,15-16,20-23H,1-4,11,14,17-19H2,(H,41,43)(H2,38,40,44)/t21-,22+,23-/m1/s1
• InChIKey: IIPIHNVXJAKYIW-XPWALMASSA-N
• XLogP: 4.57
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-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-[[5-(1,3-oxazol-2-yl)-1H-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 155717650) is 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-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-[[5-(1,3-oxazol-2-yl)-1H-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-[[5-(1,3-oxazol-2-yl)-1H-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)cnc4[nH]ccc34)CN(C(=O)CC#N)C2)C1.

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

The InChIKey is IIPIHNVXJAKYIW-XPWALMASSA-N. The full InChI is InChI=1S/C35H33N13O3S/c36-7-3-28(49)46-11-1-2-21(17-46)43-31-25-6-12-48(33(25)41-16-27(31)35-45-42-20-52-35)23-14-22(18-47(19-23)29(50)4-8-37)44-30-24-5-9-38-32(24)40-15-26(30)34-39-10-13-51-34/h5-6,9-10,12-13,15-16,20-23H,1-4,11,14,17-19H2,(H,41,43)(H2,38,40,44)/t21-,22+,23-/m1/s1.

What are the key properties of 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-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-[[5-(1,3-oxazol-2-yl)-1H-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 715.80 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[1-[(3R,5S)-1-(2-cyanoacetyl)-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155717650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).