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

C34H33N7O2 — CID 122178610

IUPAC6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(N)n2)cc1
InChIInChI=1S/C34H33N7O2/c1-43-26-17-14-24(15-18-26)22-41-32(19-16-23-8-3-2-4-9-23)39-40-33(41)30(38-34(42)29-12-7-13-31(35)37-29)20-25-21-36-28-11-6-5-10-27(25)28/h2-15,17-18,21,30,36H,16,19-20,22H2,1H3,(H2,35,37)(H,38,42)/t30-/m1/s1
InChIKeyCNLPELLEUCJTMJ-SSEXGKCCSA-N
MW571.69 g/mol
LogP5.29
Rot. Bonds11

About 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide

6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide (PubChem CID 122178610) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
PubChem CID122178610
Molecular FormulaC34H33N7O2
Molecular Weight571.69 g/mol
Exact Mass571.27
IUPAC Name6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(N)n2)cc1
InChIInChI=1S/C34H33N7O2/c1-43-26-17-14-24(15-18-26)22-41-32(19-16-23-8-3-2-4-9-23)39-40-33(41)30(38-34(42)29-12-7-13-31(35)37-29)20-25-21-36-28-11-6-5-10-27(25)28/h2-15,17-18,21,30,36H,16,19-20,22H2,1H3,(H2,35,37)(H,38,42)/t30-/m1/s1
InChIKeyCNLPELLEUCJTMJ-SSEXGKCCSA-N
XLogP5.29
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide (CID 122178610) is 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(N)n2)cc1.
What is the InChIKey of 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is CNLPELLEUCJTMJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-43-26-17-14-24(15-18-26)22-41-32(19-16-23-8-3-2-4-9-23)39-40-33(41)30(38-34(42)29-12-7-13-31(35)37-29)20-25-21-36-28-11-6-5-10-27(25)28/h2-15,17-18,21,30,36H,16,19-20,22H2,1H3,(H2,35,37)(H,38,42)/t30-/m1/s1.
What are the key properties of 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide?
6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-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 6-amino-N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 122178610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).