methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate

C24H25ClFN7O4 — CID 168802562

About methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate

methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate (PubChem CID 168802562) has the molecular formula C24H25ClFN7O4 and a molecular weight of 529.96 g/mol. Its IUPAC name is methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate
• PubChem CID: 168802562
• Molecular Formula: C24H25ClFN7O4
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.16
• IUPAC Name: methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(Cl)c1
• InChI: InChI=1S/C24H25ClFN7O4/c1-37-22(35)8-18(13-3-2-4-15(25)5-13)31-21(34)12-27-23(36)14-6-19(17-11-30-33-20(17)7-14)32-24-28-9-16(26)10-29-24/h2-7,11,16,18H,8-10,12H2,1H3,(H,27,36)(H,30,33)(H,31,34)(H2,28,29,32)/t18-/m0/s1
• InChIKey: CAAYKYQLGHKQGE-SFHVURJKSA-N
• XLogP: 2.08
• TPSA: 149.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate (CID 168802562) is methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate.

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

The canonical SMILES for methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(Cl)c1.

What is the InChIKey of methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate?

The InChIKey is CAAYKYQLGHKQGE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClFN7O4/c1-37-22(35)8-18(13-3-2-4-15(25)5-13)31-21(34)12-27-23(36)14-6-19(17-11-30-33-20(17)7-14)32-24-28-9-16(26)10-29-24/h2-7,11,16,18H,8-10,12H2,1H3,(H,27,36)(H,30,33)(H,31,34)(H2,28,29,32)/t18-/m0/s1.

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

methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate has a molecular weight of 529.96 g/mol, XLogP of 2.08, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(3-chlorophenyl)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 168802562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).