2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid

C28H32FN7O4 — CID 162431216

About 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid

2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid (PubChem CID 162431216) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid
• PubChem CID: 162431216
• Molecular Formula: C28H32FN7O4
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid
• SMILES: Nc1c(F)cc2[nH]ncc2c1[C@H]1C2CCC(C2)[C@H]1Nc1ccc2c(cnn2CCOC(=O)CCC(N)C(=O)O)c1
• InChI: InChI=1S/C28H32FN7O4/c29-19-11-21-18(13-32-35-21)25(26(19)31)24-14-1-2-15(9-14)27(24)34-17-3-5-22-16(10-17)12-33-36(22)7-8-40-23(37)6-4-20(30)28(38)39/h3,5,10-15,20,24,27,34H,1-2,4,6-9,30-31H2,(H,32,35)(H,38,39)/t14?,15?,20?,24-,27-/m1/s1
• InChIKey: FWVJYGOKUKGZFK-KXMNVENQSA-N
• XLogP: 3.36
• TPSA: 174.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid (CID 162431216) is 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid is Nc1c(F)cc2[nH]ncc2c1[C@H]1C2CCC(C2)[C@H]1Nc1ccc2c(cnn2CCOC(=O)CCC(N)C(=O)O)c1.

What is the InChIKey of 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid?

The InChIKey is FWVJYGOKUKGZFK-KXMNVENQSA-N. The full InChI is InChI=1S/C28H32FN7O4/c29-19-11-21-18(13-32-35-21)25(26(19)31)24-14-1-2-15(9-14)27(24)34-17-3-5-22-16(10-17)12-33-36(22)7-8-40-23(37)6-4-20(30)28(38)39/h3,5,10-15,20,24,27,34H,1-2,4,6-9,30-31H2,(H,32,35)(H,38,39)/t14?,15?,20?,24-,27-/m1/s1.

What are the key properties of 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid?

2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid has a molecular weight of 549.61 g/mol, XLogP of 3.36, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[2-[5-[[(2R,3R)-3-(5-amino-6-fluoro-1H-indazol-4-yl)-2-bicyclo[2.2.1]heptanyl]amino]indazol-1-yl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 162431216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).