(2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

C23H21ClFIN6O2 — CID 135388134

About (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 135388134) has the molecular formula C23H21ClFIN6O2 and a molecular weight of 594.82 g/mol. Its IUPAC name is (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
• PubChem CID: 135388134
• Molecular Formula: C23H21ClFIN6O2
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.04
• IUPAC Name: (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid
• SMILES: Cc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)ncnc2c1F
• InChI: InChI=1S/C23H21ClFIN6O2/c1-10-4-5-15-18(21(26)30-29-15)16(10)17-14(24)6-13-20(19(17)25)27-9-28-22(13)31-7-12(3)32(23(33)34)8-11(31)2/h4-6,9,11-12H,7-8H2,1-3H3,(H,29,30)(H,33,34)/t11-,12+/m0/s1
• InChIKey: SOLOZQMVJSXUFE-NWDGAFQWSA-N
• XLogP: 5.46
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 135388134) is (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is Cc1ccc2n[nH]c(I)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)O)C[C@@H]3C)ncnc2c1F.

What is the InChIKey of (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?

The InChIKey is SOLOZQMVJSXUFE-NWDGAFQWSA-N. The full InChI is InChI=1S/C23H21ClFIN6O2/c1-10-4-5-15-18(21(26)30-29-15)16(10)17-14(24)6-13-20(19(17)25)27-9-28-22(13)31-7-12(3)32(23(33)34)8-11(31)2/h4-6,9,11-12H,7-8H2,1-3H3,(H,29,30)(H,33,34)/t11-,12+/m0/s1.

What are the key properties of (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid?

(2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 594.82 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 135388134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).