3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C56H53F2N19O3S2 — CID 155258748

About 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258748) has the molecular formula C56H53F2N19O3S2 and a molecular weight of 1142.30 g/mol. Its IUPAC name is 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258748
• Molecular Formula: C56H53F2N19O3S2
• Molecular Weight: 1142.30 g/mol
• Exact Mass: 1141.40
• IUPAC Name: 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1ncc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5nccs5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2CC(n3ccc4c(N[C@@H]5CCCN(C(=O)CC#N)C5)c(-c5ccn(C(F)F)n5)cnc43)CN(C(=O)CC#N)C2)s1
• InChI: InChI=1S/C56H53F2N19O3S2/c1-32-64-26-45(82-32)42-24-67-54-40(9-18-76(54)36-21-34(28-73(30-36)47(79)5-12-60)69-49-38-7-14-62-52(38)65-25-43(49)55-63-15-20-81-55)51(42)70-35-22-37(31-74(29-35)48(80)6-13-61)75-17-8-39-50(68-33-3-2-16-72(27-33)46(78)4-11-59)41(23-66-53(39)75)44-10-19-77(71-44)56(57)58/h7-10,14-15,17-20,23-26,33-37,56H,2-6,16,21-22,27-31H2,1H3,(H,66,68)(H,67,70)(H2,62,65,69)/t33-,34-,35-,36?,37?/m1/s1
• InChIKey: IDYHRMOFBVHTMK-QGGVVENNSA-N
• XLogP: 8.73
• TPSA: 276.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.30
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155258748) is 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1ncc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5nccs5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2CC(n3ccc4c(N[C@@H]5CCCN(C(=O)CC#N)C5)c(-c5ccn(C(F)F)n5)cnc43)CN(C(=O)CC#N)C2)s1.

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

The InChIKey is IDYHRMOFBVHTMK-QGGVVENNSA-N. The full InChI is InChI=1S/C56H53F2N19O3S2/c1-32-64-26-45(82-32)42-24-67-54-40(9-18-76(54)36-21-34(28-73(30-36)47(79)5-12-60)69-49-38-7-14-62-52(38)65-25-43(49)55-63-15-20-81-55)51(42)70-35-22-37(31-74(29-35)48(80)6-13-61)75-17-8-39-50(68-33-3-2-16-72(27-33)46(78)4-11-59)41(23-66-53(39)75)44-10-19-77(71-44)56(57)58/h7-10,14-15,17-20,23-26,33-37,56H,2-6,16,21-22,27-31H2,1H3,(H,66,68)(H,67,70)(H2,62,65,69)/t33-,34-,35-,36?,37?/m1/s1.

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

3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1142.30 g/mol, XLogP of 8.73, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).