(1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid

C23H21ClF4N6O4 — CID 171929331

About (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid

(1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid (PubChem CID 171929331) has the molecular formula C23H21ClF4N6O4 and a molecular weight of 556.90 g/mol. Its IUPAC name is (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid
• PubChem CID: 171929331
• Molecular Formula: C23H21ClF4N6O4
• Molecular Weight: 556.90 g/mol
• Exact Mass: 556.12
• IUPAC Name: (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid
• SMILES: Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3N)n1.O=C(NC1(C(=O)O)COC1)C(F)(F)F
• InChI: InChI=1S/C17H15ClFN5.C6H6F3NO4/c1-24-22-17(21-23-24)16-13(7-11(18)8-14(16)19)10-2-4-12-9(6-10)3-5-15(12)20;7-6(8,9)3(11)10-5(4(12)13)1-14-2-5/h2,4,6-8,15H,3,5,20H2,1H3;1-2H2,(H,10,11)(H,12,13)/t15-;/m0./s1
• InChIKey: AWYPPFARRXFOHM-RSAXXLAASA-N
• XLogP: 2.80
• TPSA: 145.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid?

The IUPAC name of (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid (CID 171929331) is (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid.

What is the SMILES notation for (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid?

The canonical SMILES for (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid is Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3N)n1.O=C(NC1(C(=O)O)COC1)C(F)(F)F.

What is the InChIKey of (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid?

The InChIKey is AWYPPFARRXFOHM-RSAXXLAASA-N. The full InChI is InChI=1S/C17H15ClFN5.C6H6F3NO4/c1-24-22-17(21-23-24)16-13(7-11(18)8-14(16)19)10-2-4-12-9(6-10)3-5-15(12)20;7-6(8,9)3(11)10-5(4(12)13)1-14-2-5/h2,4,6-8,15H,3,5,20H2,1H3;1-2H2,(H,10,11)(H,12,13)/t15-;/m0./s1.

What are the key properties of (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid?

(1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid has a molecular weight of 556.90 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-amine;3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxylic acid is sourced from PubChem (CID 171929331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).