(3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

C26H26N10O3 — CID 135241309

About (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid

(3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 135241309) has the molecular formula C26H26N10O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 135241309
• Molecular Formula: C26H26N10O3
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.22
• IUPAC Name: (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
• SMILES: Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(C(=O)[C@H]5CCN(C(=O)O)C5)CC4)nc3)n2)cn1
• InChI: InChI=1S/C26H26N10O3/c1-32-14-20(13-29-32)21-16-36-24(19(10-27)12-30-36)23(31-21)17-2-3-22(28-11-17)33-6-8-34(9-7-33)25(37)18-4-5-35(15-18)26(38)39/h2-3,11-14,16,18H,4-9,15H2,1H3,(H,38,39)/t18-/m0/s1
• InChIKey: GXKXWOZHLAKLMR-SFHVURJKSA-N
• XLogP: 1.71
• TPSA: 148.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 135241309) is (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(C(=O)[C@H]5CCN(C(=O)O)C5)CC4)nc3)n2)cn1.

What is the InChIKey of (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

The InChIKey is GXKXWOZHLAKLMR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N10O3/c1-32-14-20(13-29-32)21-16-36-24(19(10-27)12-30-36)23(31-21)17-2-3-22(28-11-17)33-6-8-34(9-7-33)25(37)18-4-5-35(15-18)26(38)39/h2-3,11-14,16,18H,4-9,15H2,1H3,(H,38,39)/t18-/m0/s1.

What are the key properties of (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid?

(3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 526.56 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135241309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).