(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide

C27H28FN7O3 — CID 40581315

About (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide

(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide (PubChem CID 40581315) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide
• PubChem CID: 40581315
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1
• InChI: InChI=1S/C27H28FN7O3/c1-27(2,3)30-26(37)24(18-12-14-29-15-13-18)35(21-6-5-7-22(16-21)38-4)23(36)17-34-32-25(31-33-34)19-8-10-20(28)11-9-19/h5-16,24H,17H2,1-4H3,(H,30,37)/t24-/m0/s1
• InChIKey: XDOWMGIXIRJRLG-DEOSSOPVSA-N
• XLogP: 3.57
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide (CID 40581315) is (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide is COc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccncc2)c1.

What is the InChIKey of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide?

The InChIKey is XDOWMGIXIRJRLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-27(2,3)30-26(37)24(18-12-14-29-15-13-18)35(21-6-5-7-22(16-21)38-4)23(36)17-34-32-25(31-33-34)19-8-10-20(28)11-9-19/h5-16,24H,17H2,1-4H3,(H,30,37)/t24-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide?

(2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide has a molecular weight of 517.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40581315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).