(3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid

C23H22BrFIN7O4 — CID 157046732

About (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid

(3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid (PubChem CID 157046732) has the molecular formula C23H22BrFIN7O4 and a molecular weight of 686.28 g/mol. Its IUPAC name is (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 157046732
• Molecular Formula: C23H22BrFIN7O4
• Molecular Weight: 686.28 g/mol
• Exact Mass: 684.99
• IUPAC Name: (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cc(Br)cc(I)c1
• InChI: InChI=1S/C23H22BrFIN7O4/c24-13-1-11(2-15(26)5-13)17(6-21(35)36)31-20(34)10-27-22(37)12-3-18(16-9-30-33-19(16)4-12)32-23-28-7-14(25)8-29-23/h1-5,9,14,17H,6-8,10H2,(H,27,37)(H,30,33)(H,31,34)(H,35,36)(H2,28,29,32)/t17-/m0/s1
• InChIKey: GXOMNJRTRHEIOU-KRWDZBQOSA-N
• XLogP: 2.70
• TPSA: 160.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid (CID 157046732) is (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cc(Br)cc(I)c1.

What is the InChIKey of (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

The InChIKey is GXOMNJRTRHEIOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22BrFIN7O4/c24-13-1-11(2-15(26)5-13)17(6-21(35)36)31-20(34)10-27-22(37)12-3-18(16-9-30-33-19(16)4-12)32-23-28-7-14(25)8-29-23/h1-5,9,14,17H,6-8,10H2,(H,27,37)(H,30,33)(H,31,34)(H,35,36)(H2,28,29,32)/t17-/m0/s1.

What are the key properties of (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid?

(3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid has a molecular weight of 686.28 g/mol, XLogP of 2.70, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-bromo-5-iodophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 157046732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).