(2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C25H26FN7O3 — CID 148995676

About (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 148995676) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 148995676
• Molecular Formula: C25H26FN7O3
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.21
• IUPAC Name: (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: N#CCC(=O)N1CCC[C@@H](Cc2cc(N3CCC[C@H]3C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1
• InChI: InChI=1S/C25H26FN7O3/c26-17-5-6-21-28-13-20(33(21)15-17)24-29-18(11-16-3-1-9-31(14-16)23(34)7-8-27)12-22(30-24)32-10-2-4-19(32)25(35)36/h5-6,12-13,15-16,19H,1-4,7,9-11,14H2,(H,35,36)/t16-,19-/m0/s1
• InChIKey: PYNXSMWFUWVABZ-LPHOPBHVSA-N
• XLogP: 2.68
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 148995676) is (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is N#CCC(=O)N1CCC[C@@H](Cc2cc(N3CCC[C@H]3C(=O)O)nc(-c3cnc4ccc(F)cn34)n2)C1.

What is the InChIKey of (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is PYNXSMWFUWVABZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H26FN7O3/c26-17-5-6-21-28-13-20(33(21)15-17)24-29-18(11-16-3-1-9-31(14-16)23(34)7-8-27)12-22(30-24)32-10-2-4-19(32)25(35)36/h5-6,12-13,15-16,19H,1-4,7,9-11,14H2,(H,35,36)/t16-,19-/m0/s1.

What are the key properties of (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?

(2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 148995676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).