(2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide

C26H28FN7O3 — CID 40601624

About (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide

(2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide (PubChem CID 40601624) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
• PubChem CID: 40601624
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1
• InChI: InChI=1S/C26H28FN7O3/c1-17-5-10-21(37-17)24-30-32-34(31-24)16-22(35)33(15-18-6-8-20(27)9-7-18)23(19-11-13-28-14-12-19)25(36)29-26(2,3)4/h5-14,23H,15-16H2,1-4H3,(H,29,36)/t23-/m0/s1
• InChIKey: ILPSAAKVBWJBOT-QHCPKHFHSA-N
• XLogP: 3.46
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide (CID 40601624) is (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide.

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

The canonical SMILES for (2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(Cc3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1.

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

The InChIKey is ILPSAAKVBWJBOT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-17-5-10-21(37-17)24-30-32-34(31-24)16-22(35)33(15-18-6-8-20(27)9-7-18)23(19-11-13-28-14-12-19)25(36)29-26(2,3)4/h5-14,23H,15-16H2,1-4H3,(H,29,36)/t23-/m0/s1.

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

(2S)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide has a molecular weight of 505.55 g/mol, XLogP of 3.46, 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-[(4-fluorophenyl)methyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40601624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).