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

C25H24F5N7O4 — CID 168802586

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

methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 168802586) has the molecular formula C25H24F5N7O4 and a molecular weight of 581.50 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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate.

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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 168802586
• Molecular Formula: C25H24F5N7O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 581.18
• 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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(C(F)(F)F)c1F
• InChI: InChI=1S/C25H24F5N7O4/c1-41-21(39)7-18(14-3-2-4-16(22(14)27)25(28,29)30)35-20(38)11-31-23(40)12-5-17(15-10-34-37-19(15)6-12)36-24-32-8-13(26)9-33-24/h2-6,10,13,18H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,35,38)(H2,32,33,36)/t18-/m0/s1
• InChIKey: QCJFDFNQICODPZ-SFHVURJKSA-N
• XLogP: 2.58
• TPSA: 149.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?

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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate (CID 168802586) is methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate.

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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?

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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cccc(C(F)(F)F)c1F.

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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?

The InChIKey is QCJFDFNQICODPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24F5N7O4/c1-41-21(39)7-18(14-3-2-4-16(22(14)27)25(28,29)30)35-20(38)11-31-23(40)12-5-17(15-10-34-37-19(15)6-12)36-24-32-8-13(26)9-33-24/h2-6,10,13,18H,7-9,11H2,1H3,(H,31,40)(H,34,37)(H,35,38)(H2,32,33,36)/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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate?

methyl (3S)-3-[[2-[[4-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-1H-indazole-6-carbonyl]amino]acetyl]amino]-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 581.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 5 hydrogen bond donors, and 8 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-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 168802586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).