3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde

C50H54F2N15O8+ — CID 123451067

About 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde

3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde (PubChem CID 123451067) has the molecular formula C50H54F2N15O8+ and a molecular weight of 1031.07 g/mol. Its IUPAC name is 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
• PubChem CID: 123451067
• Molecular Formula: C50H54F2N15O8+
• Molecular Weight: 1031.07 g/mol
• Exact Mass: 1030.42
• IUPAC Name: 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde
• SMILES: CC([n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)C5CCCN(C=O)C5)CC4)c[nH]c23)n1)C12CC3CC(O)(CC(C(=O)N4CCN(C(=O)C(=O)c5c[nH]c6c(-n7ccnn7)ncc(F)c56)CC4)(C3)C1)C2
• InChI: InChI=1S/C50H53F2N15O8/c1-29(65-15-16-67(59-65)43-39-37(35(52)23-56-43)33(21-54-39)41(70)45(72)62-9-7-61(8-10-62)44(71)31-3-2-5-60(24-31)28-68)48-17-30-18-49(25-48,27-50(75,19-30)26-48)47(74)64-13-11-63(12-14-64)46(73)40(69)32-20-53-38-36(32)34(51)22-55-42(38)66-6-4-57-58-66/h4,6,15-16,20-23,28-31,75H,2-3,5,7-14,17-19,24-27H2,1H3,(H-,53,54,55,56,59,69,70)/p+1
• InChIKey: NOJZLPXOBBODRO-UHFFFAOYSA-O
• XLogP: 1.31
• TPSA: 265.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.07
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?

The IUPAC name of 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde (CID 123451067) is 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?

The canonical SMILES for 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde is CC([n+]1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)C5CCCN(C=O)C5)CC4)c[nH]c23)n1)C12CC3CC(O)(CC(C(=O)N4CCN(C(=O)C(=O)c5c[nH]c6c(-n7ccnn7)ncc(F)c56)CC4)(C3)C1)C2.

What is the InChIKey of 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?

The InChIKey is NOJZLPXOBBODRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H53F2N15O8/c1-29(65-15-16-67(59-65)43-39-37(35(52)23-56-43)33(21-54-39)41(70)45(72)62-9-7-61(8-10-62)44(71)31-3-2-5-60(24-31)28-68)48-17-30-18-49(25-48,27-50(75,19-30)26-48)47(74)64-13-11-63(12-14-64)46(73)40(69)32-20-53-38-36(32)34(51)22-55-42(38)66-6-4-57-58-66/h4,6,15-16,20-23,28-31,75H,2-3,5,7-14,17-19,24-27H2,1H3,(H-,53,54,55,56,59,69,70)/p+1.

What are the key properties of 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde?

3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde has a molecular weight of 1031.07 g/mol, XLogP of 1.31, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-fluoro-7-[3-[1-[3-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]-5-hydroxy-1-adamantyl]ethyl]triazol-3-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazine-1-carbonyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 123451067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).