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

C40H40N12O6S2 — CID 155258728

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

3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258728) has the molecular formula C40H40N12O6S2 and a molecular weight of 848.97 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-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-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258728
• Molecular Formula: C40H40N12O6S2
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.26
• IUPAC Name: 3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CC(n3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5ncc(S(C)(=O)=O)s5)cnc43)CN(C(=O)CC#N)C2)o1
• InChI: InChI=1S/C40H40N12O6S2/c1-22-12-24(19-50(18-22)32(54)4-8-41)48-36-28-7-11-52(38(28)45-15-30(36)40-47-17-34(59-40)60(3,56)57)26-13-25(20-51(21-26)33(55)5-9-42)49-35-27-6-10-43-37(27)44-14-29(35)39-46-16-31(58-39)23(2)53/h6-7,10-11,14-17,22,24-26H,4-5,12-13,18-21H2,1-3H3,(H,45,48)(H2,43,44,49)/t22-,24+,25+,26?/m0/s1
• InChIKey: GXBOXPRJCATYPX-IXNNWERGSA-N
• XLogP: 5.03
• TPSA: 248.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-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-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258728) is 3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-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-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-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-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CC(n3ccc4c(N[C@@H]5C[C@H](C)CN(C(=O)CC#N)C5)c(-c5ncc(S(C)(=O)=O)s5)cnc43)CN(C(=O)CC#N)C2)o1.

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

The InChIKey is GXBOXPRJCATYPX-IXNNWERGSA-N. The full InChI is InChI=1S/C40H40N12O6S2/c1-22-12-24(19-50(18-22)32(54)4-8-41)48-36-28-7-11-52(38(28)45-15-30(36)40-47-17-34(59-40)60(3,56)57)26-13-25(20-51(21-26)33(55)5-9-42)49-35-27-6-10-43-37(27)44-14-29(35)39-46-16-31(58-39)23(2)53/h6-7,10-11,14-17,22,24-26H,4-5,12-13,18-21H2,1-3H3,(H,45,48)(H2,43,44,49)/t22-,24+,25+,26?/m0/s1.

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

3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 848.97 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3-[[1-[(5R)-5-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).