methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate

C26H23ClFN5O3 — CID 118259154

About methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate

methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate (PubChem CID 118259154) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate
• PubChem CID: 118259154
• Molecular Formula: C26H23ClFN5O3
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate
• SMILES: COC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)c1ccccn1
• InChI: InChI=1S/C26H23ClFN5O3/c1-36-26(35)21(23-4-2-3-11-29-23)14-19(31-25(34)24-15-30-33-32-24)12-16-5-7-17(8-6-16)20-13-18(27)9-10-22(20)28/h2-11,13,15,19,21H,12,14H2,1H3,(H,31,34)(H,30,32,33)/t19-,21?/m1/s1
• InChIKey: RGJWRAMHJLZFQL-YMBRHYMPSA-N
• XLogP: 4.35
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate?

The IUPAC name of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate (CID 118259154) is methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate.

What is the SMILES notation for methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate?

The canonical SMILES for methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate is COC(=O)C(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cn[nH]n1)c1ccccn1.

What is the InChIKey of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate?

The InChIKey is RGJWRAMHJLZFQL-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-36-26(35)21(23-4-2-3-11-29-23)14-19(31-25(34)24-15-30-33-32-24)12-16-5-7-17(8-6-16)20-13-18(27)9-10-22(20)28/h2-11,13,15,19,21H,12,14H2,1H3,(H,31,34)(H,30,32,33)/t19-,21?/m1/s1.

What are the key properties of methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate?

methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate has a molecular weight of 507.95 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-2-yl-4-(2H-triazole-4-carbonylamino)pentanoate is sourced from PubChem (CID 118259154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).