3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

C35H34N6O — CID 69140479

About 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide

3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (PubChem CID 69140479) has the molecular formula C35H34N6O and a molecular weight of 554.70 g/mol. Its IUPAC name is 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• PubChem CID: 69140479
• Molecular Formula: C35H34N6O
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.28
• IUPAC Name: 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
• SMILES: CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)c2cccnc2C(N)=O)cc1
• InChI: InChI=1S/C35H34N6O/c1-2-24-14-16-26(17-15-24)23-41-32(19-18-25-9-4-3-5-10-25)39-40-35(41)30(29-12-8-20-37-33(29)34(36)42)21-27-22-38-31-13-7-6-11-28(27)31/h3-17,20,22,30,38H,2,18-19,21,23H2,1H3,(H2,36,42)/t30-/m1/s1
• InChIKey: FCDPOELJDHEODI-SSEXGKCCSA-N
• XLogP: 6.02
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?

The IUPAC name of 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide (CID 69140479) is 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?

The canonical SMILES for 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide is CCc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)c2cccnc2C(N)=O)cc1.

What is the InChIKey of 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?

The InChIKey is FCDPOELJDHEODI-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H34N6O/c1-2-24-14-16-26(17-15-24)23-41-32(19-18-25-9-4-3-5-10-25)39-40-35(41)30(29-12-8-20-37-33(29)34(36)42)21-27-22-38-31-13-7-6-11-28(27)31/h3-17,20,22,30,38H,2,18-19,21,23H2,1H3,(H2,36,42)/t30-/m1/s1.

What are the key properties of 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide?

3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide has a molecular weight of 554.70 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 69140479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).