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

C27H28FN7O2 — CID 40614240

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

(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide (PubChem CID 40614240) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
• PubChem CID: 40614240
• Molecular Formula: C27H28FN7O2
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide
• SMILES: Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1
• InChI: InChI=1S/C27H28FN7O2/c1-18-6-5-7-22(16-18)35(24(19-12-14-29-15-13-19)26(37)30-27(2,3)4)23(36)17-34-32-25(31-33-34)20-8-10-21(28)11-9-20/h5-16,24H,17H2,1-4H3,(H,30,37)/t24-/m1/s1
• InChIKey: PNOAJLQRGNVTAR-XMMPIXPASA-N
• XLogP: 3.87
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
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-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide?

The IUPAC name of (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide (CID 40614240) is (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide is Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccncc2)c1.

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

The InChIKey is PNOAJLQRGNVTAR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-18-6-5-7-22(16-18)35(24(19-12-14-29-15-13-19)26(37)30-27(2,3)4)23(36)17-34-32-25(31-33-34)20-8-10-21(28)11-9-20/h5-16,24H,17H2,1-4H3,(H,30,37)/t24-/m1/s1.

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

(2R)-N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide has a molecular weight of 501.57 g/mol, XLogP of 3.87, 7 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-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40614240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).