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

C34H33N7O2 — CID 122178604

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

2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 122178604) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 122178604
• Molecular Formula: C34H33N7O2
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.27
• IUPAC Name: 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide
• SMILES: COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2N)cc1
• InChI: InChI=1S/C34H33N7O2/c1-43-26-16-13-24(14-17-26)22-41-31(18-15-23-8-3-2-4-9-23)39-40-33(41)30(38-34(42)28-11-7-19-36-32(28)35)20-25-21-37-29-12-6-5-10-27(25)29/h2-14,16-17,19,21,30,37H,15,18,20,22H2,1H3,(H2,35,36)(H,38,42)/t30-/m1/s1
• InChIKey: GHFUEMFRBNDQCW-SSEXGKCCSA-N
• XLogP: 5.29
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide (CID 122178604) is 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccnc2N)cc1.

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

The InChIKey is GHFUEMFRBNDQCW-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-43-26-16-13-24(14-17-26)22-41-31(18-15-23-8-3-2-4-9-23)39-40-33(41)30(38-34(42)28-11-7-19-36-32(28)35)20-25-21-37-29-12-6-5-10-27(25)29/h2-14,16-17,19,21,30,37H,15,18,20,22H2,1H3,(H2,35,36)(H,38,42)/t30-/m1/s1.

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

2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 122178604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).