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

C39H42N12OS2 — CID 155258675

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

3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258675) has the molecular formula C39H42N12OS2 and a molecular weight of 759.00 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-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-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258675
• Molecular Formula: C39H42N12OS2
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.30
• IUPAC Name: 3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: C[C@H]1C[C@H](CN(C1)C(=O)CC#N)NC2=C3C=CN(C3=NC=C2C4=NC(=CS4)C)[C@H]5C[C@H](CN(C5)CCC#N)NC6=C7C=CNC7=NC=C6C8=NC=C(S8)C
• InChI: InChI=1S/C39H42N12OS2/c1-23-13-26(20-50(18-23)33(52)5-9-41)47-35-30-7-12-51(37(30)44-17-32(35)39-46-24(2)22-53-39)28-14-27(19-49(21-28)11-4-8-40)48-34-29-6-10-42-36(29)43-16-31(34)38-45-15-25(3)54-38/h6-7,10,12,15-17,22-23,26-28H,4-5,11,13-14,18-21H2,1-3H3,(H,44,47)(H2,42,43,48)/t23-,26+,27+,28-/m0/s1
• InChIKey: XHUCCVSSRYAOBC-QZQBRAAYSA-N
• XLogP: 4.80
• TPSA: 224.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: 1410

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-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-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258675) is 3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-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-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-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-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@H](CN(C1)C(=O)CC#N)NC2=C3C=CN(C3=NC=C2C4=NC(=CS4)C)[C@H]5C[C@H](CN(C5)CCC#N)NC6=C7C=CNC7=NC=C6C8=NC=C(S8)C.

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

The InChIKey is XHUCCVSSRYAOBC-QZQBRAAYSA-N. The full InChI is InChI=1S/C39H42N12OS2/c1-23-13-26(20-50(18-23)33(52)5-9-41)47-35-30-7-12-51(37(30)44-17-32(35)39-46-24(2)22-53-39)28-14-27(19-49(21-28)11-4-8-40)48-34-29-6-10-42-36(29)43-16-31(34)38-45-15-25(3)54-38/h6-7,10,12,15-17,22-23,26-28H,4-5,11,13-14,18-21H2,1-3H3,(H,44,47)(H2,42,43,48)/t23-,26+,27+,28-/m0/s1.

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

3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 759.00 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3-[[1-[(3S,5R)-1-(2-cyanoethyl)-5-[[5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(4-methyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).