2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid

C31H36FN5O3 — CID 167204392

About 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid

2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid (PubChem CID 167204392) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid
• PubChem CID: 167204392
• Molecular Formula: C31H36FN5O3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid
• SMILES: Cc1cncc2c1c(C[C@@H]1CCN(CC3CCN(C(=O)C(C)(C)C#N)CC3)C1)cn2-c1ccc(F)cc1C(=O)O
• InChI: InChI=1S/C31H36FN5O3/c1-20-14-34-15-27-28(20)23(18-37(27)26-5-4-24(32)13-25(26)29(38)39)12-22-6-9-35(17-22)16-21-7-10-36(11-8-21)30(40)31(2,3)19-33/h4-5,13-15,18,21-22H,6-12,16-17H2,1-3H3,(H,38,39)/t22-/m0/s1
• InChIKey: PAXRUUUHHDDPNJ-QFIPXVFZSA-N
• XLogP: 4.82
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid?

The IUPAC name of 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid (CID 167204392) is 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid.

What is the SMILES notation for 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid?

The canonical SMILES for 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid is Cc1cncc2c1c(C[C@@H]1CCN(CC3CCN(C(=O)C(C)(C)C#N)CC3)C1)cn2-c1ccc(F)cc1C(=O)O.

What is the InChIKey of 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid?

The InChIKey is PAXRUUUHHDDPNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-20-14-34-15-27-28(20)23(18-37(27)26-5-4-24(32)13-25(26)29(38)39)12-22-6-9-35(17-22)16-21-7-10-36(11-8-21)30(40)31(2,3)19-33/h4-5,13-15,18,21-22H,6-12,16-17H2,1-3H3,(H,38,39)/t22-/m0/s1.

What are the key properties of 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid?

2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid has a molecular weight of 545.66 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 167204392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).