2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide

C27H21ClFN7O2S — CID 23913642

About 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide

2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide (PubChem CID 23913642) has the molecular formula C27H21ClFN7O2S and a molecular weight of 562.03 g/mol. Its IUPAC name is 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
• PubChem CID: 23913642
• Molecular Formula: C27H21ClFN7O2S
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.11
• IUPAC Name: 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide
• SMILES: O=C(NCc1ccc(F)cc1)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H21ClFN7O2S/c28-20-5-9-22(10-6-20)36(24(37)17-35-33-26(32-34-35)23-2-1-15-39-23)25(19-11-13-30-14-12-19)27(38)31-16-18-3-7-21(29)8-4-18/h1-15,25H,16-17H2,(H,31,38)
• InChIKey: JHVQFYSSXNFLNL-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide?

The IUPAC name of 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide (CID 23913642) is 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide.

What is the SMILES notation for 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide?

The canonical SMILES for 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide is O=C(NCc1ccc(F)cc1)C(c1ccncc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide?

The InChIKey is JHVQFYSSXNFLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O2S/c28-20-5-9-22(10-6-20)36(24(37)17-35-33-26(32-34-35)23-2-1-15-39-23)25(19-11-13-30-14-12-19)27(38)31-16-18-3-7-21(29)8-4-18/h1-15,25H,16-17H2,(H,31,38).

What are the key properties of 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide?

2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide has a molecular weight of 562.03 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 23913642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).