2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid

C30H38FN5O2 — CID 170051593

About 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid

2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 170051593) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 170051593
• Molecular Formula: C30H38FN5O2
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.30
• IUPAC Name: 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(F)(CCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN(C(C(=O)O)c2ccn(Cc3ccccc3)n2)C1
• InChI: InChI=1S/C30H38FN5O2/c1-30(31,16-6-5-11-25-13-12-23-10-7-17-32-28(23)33-25)24-14-18-35(21-24)27(29(37)38)26-15-19-36(34-26)20-22-8-3-2-4-9-22/h2-4,8-9,12-13,15,19,24,27H,5-7,10-11,14,16-18,20-21H2,1H3,(H,32,33)(H,37,38)/t24-,27?,30?/m1/s1
• InChIKey: NWXWGLKPNFSZRW-YIOUDBMRSA-N
• XLogP: 5.27
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid (CID 170051593) is 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid is CC(F)(CCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN(C(C(=O)O)c2ccn(Cc3ccccc3)n2)C1.

What is the InChIKey of 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

The InChIKey is NWXWGLKPNFSZRW-YIOUDBMRSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-30(31,16-6-5-11-25-13-12-23-10-7-17-32-28(23)33-25)24-14-18-35(21-24)27(29(37)38)26-15-19-36(34-26)20-22-8-3-2-4-9-22/h2-4,8-9,12-13,15,19,24,27H,5-7,10-11,14,16-18,20-21H2,1H3,(H,32,33)(H,37,38)/t24-,27?,30?/m1/s1.

What are the key properties of 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid?

2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 519.67 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpyrazol-3-yl)-2-[(3R)-3-[2-fluoro-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hexan-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 170051593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).