methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid

C27H26F7N7O6 — CID 175931597

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

methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 175931597) has the molecular formula C27H26F7N7O6 and a molecular weight of 677.53 g/mol. Its IUPAC name is methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 175931597
• Molecular Formula: C27H26F7N7O6
• Molecular Weight: 677.53 g/mol
• Exact Mass: 677.18
• IUPAC Name: methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25F4N7O4.C2HF3O2/c1-40-22(38)8-18(13-3-2-4-15(5-13)25(27,28)29)34-21(37)12-30-23(39)14-6-19(17-11-33-36-20(17)7-14)35-24-31-9-16(26)10-32-24;3-2(4,5)1(6)7/h2-7,11,16,18H,8-10,12H2,1H3,(H,30,39)(H,33,36)(H,34,37)(H2,31,32,35);(H,6,7)/t18-;/m0./s1
• InChIKey: IYFOFABCJMEPMJ-FERBBOLQSA-N
• XLogP: 3.07
• TPSA: 186.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid (CID 175931597) is methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is IYFOFABCJMEPMJ-FERBBOLQSA-N. The full InChI is InChI=1S/C25H25F4N7O4.C2HF3O2/c1-40-22(38)8-18(13-3-2-4-15(5-13)25(27,28)29)34-21(37)12-30-23(39)14-6-19(17-11-33-36-20(17)7-14)35-24-31-9-16(26)10-32-24;3-2(4,5)1(6)7/h2-7,11,16,18H,8-10,12H2,1H3,(H,30,39)(H,33,36)(H,34,37)(H2,31,32,35);(H,6,7)/t18-;/m0./s1.

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

methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 677.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175931597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).