2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride

C26H26Cl2FN5O3 — CID 118213068

About 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride

2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride (PubChem CID 118213068) has the molecular formula C26H26Cl2FN5O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
• PubChem CID: 118213068
• Molecular Formula: C26H26Cl2FN5O3
• Molecular Weight: 546.43 g/mol
• Exact Mass: 545.14
• IUPAC Name: 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride
• SMILES: COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)CN.Cl
• InChI: InChI=1S/C26H25ClFN5O3.ClH/c1-36-24-7-15(2-3-17(24)12-32-25(34)11-29)6-19-8-16(4-5-30-19)26(35)33-13-18-9-20-21(27)14-31-23(20)10-22(18)28;/h2-5,7-10,14,31H,6,11-13,29H2,1H3,(H,32,34)(H,33,35);1H
• InChIKey: VYLFOARIFWXOAT-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 122.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride?

The IUPAC name of 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride (CID 118213068) is 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride.

What is the SMILES notation for 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride?

The canonical SMILES for 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride is COc1cc(Cc2cc(C(=O)NCc3cc4c(Cl)c[nH]c4cc3F)ccn2)ccc1CNC(=O)CN.Cl.

What is the InChIKey of 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride?

The InChIKey is VYLFOARIFWXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3.ClH/c1-36-24-7-15(2-3-17(24)12-32-25(34)11-29)6-19-8-16(4-5-30-19)26(35)33-13-18-9-20-21(27)14-31-23(20)10-22(18)28;/h2-5,7-10,14,31H,6,11-13,29H2,1H3,(H,32,34)(H,33,35);1H.

What are the key properties of 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride?

2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 546.43 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2-aminoacetyl)amino]methyl]-3-methoxyphenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 118213068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).