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

C28H30FN7O2 — CID 40601398

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

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide (PubChem CID 40601398) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide
• PubChem CID: 40601398
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)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)cc1
• InChI: InChI=1S/C28H30FN7O2/c1-19-5-9-22(10-6-19)26-32-34-36(33-26)18-24(37)35(17-20-7-11-23(29)12-8-20)25(21-13-15-30-16-14-21)27(38)31-28(2,3)4/h5-16,25H,17-18H2,1-4H3,(H,31,38)/t25-/m1/s1
• InChIKey: LAFAQHSNEXYAMR-RUZDIDTESA-N
• XLogP: 3.87
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide (CID 40601398) is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)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)cc1.

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

The InChIKey is LAFAQHSNEXYAMR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-19-5-9-22(10-6-19)26-32-34-36(33-26)18-24(37)35(17-20-7-11-23(29)12-8-20)25(21-13-15-30-16-14-21)27(38)31-28(2,3)4/h5-16,25H,17-18H2,1-4H3,(H,31,38)/t25-/m1/s1.

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

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide has a molecular weight of 515.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40601398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).