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 758.98 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: 758.98 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: Cc1csc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5ncc(C)s5)cnc5[nH]ccc45)CN(CCC#N)C3)c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)n1
• 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: 6.98
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.98
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 Cc1csc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5ncc(C)s5)cnc5[nH]ccc45)CN(CCC#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-[(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 758.98 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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).