(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide

C25H26ClN7O3 — CID 40601644

About (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide

(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (PubChem CID 40601644) has the molecular formula C25H26ClN7O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
• PubChem CID: 40601644
• Molecular Formula: C25H26ClN7O3
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.18
• IUPAC Name: (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1
• InChI: InChI=1S/C25H26ClN7O3/c1-16-5-10-20(36-16)23-29-31-32(30-23)15-21(34)33(19-8-6-18(26)7-9-19)22(17-11-13-27-14-12-17)24(35)28-25(2,3)4/h5-14,22H,15H2,1-4H3,(H,28,35)/t22-/m0/s1
• InChIKey: MVXCWACPFCJYDC-QFIPXVFZSA-N
• XLogP: 3.98
• TPSA: 119.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	3.98
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-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (CID 40601644) is (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide.

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

The canonical SMILES for (2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide is Cc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1.

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

The InChIKey is MVXCWACPFCJYDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClN7O3/c1-16-5-10-20(36-16)23-29-31-32(30-23)15-21(34)33(19-8-6-18(26)7-9-19)22(17-11-13-27-14-12-17)24(35)28-25(2,3)4/h5-14,22H,15H2,1-4H3,(H,28,35)/t22-/m0/s1.

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

(2S)-N-tert-butyl-2-(4-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide has a molecular weight of 507.98 g/mol, XLogP of 3.98, 7 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-chloro-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40601644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).