4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

C27H23F2N7O — CID 174453137

About 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (PubChem CID 174453137) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
• PubChem CID: 174453137
• Molecular Formula: C27H23F2N7O
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
• SMILES: Cn1cc(C2=NNC(C=O)N2c2cn(Cc3cccc(CN)n3)c3ccc(F)cc23)c2cc(F)ccc21
• InChI: InChI=1S/C27H23F2N7O/c1-34-13-22(20-9-16(28)5-7-23(20)34)27-33-32-26(15-37)36(27)25-14-35(24-8-6-17(29)10-21(24)25)12-19-4-2-3-18(11-30)31-19/h2-10,13-15,26,32H,11-12,30H2,1H3
• InChIKey: XDCWHXQPLJGJMB-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 93.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The IUPAC name of 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (CID 174453137) is 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

What is the SMILES notation for 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The canonical SMILES for 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is Cn1cc(C2=NNC(C=O)N2c2cn(Cc3cccc(CN)n3)c3ccc(F)cc23)c2cc(F)ccc21.

What is the InChIKey of 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

The InChIKey is XDCWHXQPLJGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O/c1-34-13-22(20-9-16(28)5-7-23(20)34)27-33-32-26(15-37)36(27)25-14-35(24-8-6-17(29)10-21(24)25)12-19-4-2-3-18(11-30)31-19/h2-10,13-15,26,32H,11-12,30H2,1H3.

What are the key properties of 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?

4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde has a molecular weight of 499.53 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-(aminomethyl)-2-pyridinyl]methyl]-5-fluoroindol-3-yl]-3-(5-fluoro-1-methylindol-3-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 174453137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).