2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid

C28H37N7O3 — CID 167033598

About 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid

2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid (PubChem CID 167033598) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid
• PubChem CID: 167033598
• Molecular Formula: C28H37N7O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.30
• IUPAC Name: 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid
• SMILES: C[C@H]1CC[C@H](c2ccc3nn(C4CCN(CCCc5cc(NC(=O)C(=O)O)cnc5N)CC4)cc3c2)NC1
• InChI: InChI=1S/C28H37N7O3/c1-18-4-6-24(30-15-18)19-5-7-25-21(13-19)17-35(33-25)23-8-11-34(12-9-23)10-2-3-20-14-22(16-31-26(20)29)32-27(36)28(37)38/h5,7,13-14,16-18,23-24,30H,2-4,6,8-12,15H2,1H3,(H2,29,31)(H,32,36)(H,37,38)/t18-,24+/m0/s1
• InChIKey: RFRNWQBCLBYWDW-MHECFPHRSA-N
• XLogP: 3.37
• TPSA: 138.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid (CID 167033598) is 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid is C[C@H]1CC[C@H](c2ccc3nn(C4CCN(CCCc5cc(NC(=O)C(=O)O)cnc5N)CC4)cc3c2)NC1.

What is the InChIKey of 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid?

The InChIKey is RFRNWQBCLBYWDW-MHECFPHRSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-18-4-6-24(30-15-18)19-5-7-25-21(13-19)17-35(33-25)23-8-11-34(12-9-23)10-2-3-20-14-22(16-31-26(20)29)32-27(36)28(37)38/h5,7,13-14,16-18,23-24,30H,2-4,6,8-12,15H2,1H3,(H2,29,31)(H,32,36)(H,37,38)/t18-,24+/m0/s1.

What are the key properties of 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid?

2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid has a molecular weight of 519.65 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-5-[3-[4-[5-[(2R,5S)-5-methylpiperidin-2-yl]indazol-2-yl]piperidin-1-yl]propyl]-3-pyridinyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 167033598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).