3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C42H43FN14O3 — CID 155258829

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

3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258829) has the molecular formula C42H43FN14O3 and a molecular weight of 810.90 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258829
• Molecular Formula: C42H43FN14O3
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.36
• IUPAC Name: 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: C[C@H]1C[C@@H](Nc2c(-c3ccnc(CO)n3)cnc3c2ccn3C[C@H]2C[C@@H](Nc3c(-c4ccnc(CF)n4)cnc4[nH]ccc34)CN(C(=O)CC#N)C2)CN(C(=O)CC#N)C1
• InChI: InChI=1S/C42H43FN14O3/c1-25-14-27(22-56(19-25)37(59)2-8-44)51-40-30-7-13-55(42(30)50-18-32(40)34-6-12-47-36(24-58)54-34)20-26-15-28(23-57(21-26)38(60)3-9-45)52-39-29-4-10-48-41(29)49-17-31(39)33-5-11-46-35(16-43)53-33/h4-7,10-13,17-18,25-28,58H,2-3,14-16,19-24H2,1H3,(H,50,51)(H2,48,49,52)/t25-,26+,27+,28+/m0/s1
• InChIKey: VZGCJJVUINDYEX-KUXCXQDQSA-N
• XLogP: 4.59
• TPSA: 230.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.90
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258829) is 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-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-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@@H](Nc2c(-c3ccnc(CO)n3)cnc3c2ccn3C[C@H]2C[C@@H](Nc3c(-c4ccnc(CF)n4)cnc4[nH]ccc34)CN(C(=O)CC#N)C2)CN(C(=O)CC#N)C1.

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

The InChIKey is VZGCJJVUINDYEX-KUXCXQDQSA-N. The full InChI is InChI=1S/C42H43FN14O3/c1-25-14-27(22-56(19-25)37(59)2-8-44)51-40-30-7-13-55(42(30)50-18-32(40)34-6-12-47-36(24-58)54-34)20-26-15-28(23-57(21-26)38(60)3-9-45)52-39-29-4-10-48-41(29)49-17-31(39)33-5-11-46-35(16-43)53-33/h4-7,10-13,17-18,25-28,58H,2-3,14-16,19-24H2,1H3,(H,50,51)(H2,48,49,52)/t25-,26+,27+,28+/m0/s1.

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

3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 810.90 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).