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

C28H27F4N9O4 — CID 168802587

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-pyrazol-1-yl-5-(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-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 168802587) has the molecular formula C28H27F4N9O4 and a molecular weight of 629.58 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-pyrazol-1-yl-5-(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-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 168802587
• Molecular Formula: C28H27F4N9O4
• Molecular Weight: 629.58 g/mol
• Exact Mass: 629.21
• 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-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate
• SMILES: COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cc(-n2cccn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F4N9O4/c1-45-25(43)10-21(15-5-17(28(30,31)32)9-19(6-15)41-4-2-3-37-41)38-24(42)14-33-26(44)16-7-22(20-13-36-40-23(20)8-16)39-27-34-11-18(29)12-35-27/h2-9,13,18,21H,10-12,14H2,1H3,(H,33,44)(H,36,40)(H,38,42)(H2,34,35,39)/t21-/m0/s1
• InChIKey: WMKWQUSGHLXVKI-NRFANRHFSA-N
• XLogP: 2.63
• TPSA: 167.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-pyrazol-1-yl-5-(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-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate (CID 168802587) 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-pyrazol-1-yl-5-(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-[3-pyrazol-1-yl-5-(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-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)c1cc(NC2=NCC(F)CN2)c2cn[nH]c2c1)c1cc(-n2cccn2)cc(C(F)(F)F)c1.

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-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate?

The InChIKey is WMKWQUSGHLXVKI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27F4N9O4/c1-45-25(43)10-21(15-5-17(28(30,31)32)9-19(6-15)41-4-2-3-37-41)38-24(42)14-33-26(44)16-7-22(20-13-36-40-23(20)8-16)39-27-34-11-18(29)12-35-27/h2-9,13,18,21H,10-12,14H2,1H3,(H,33,44)(H,36,40)(H,38,42)(H2,34,35,39)/t21-/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-pyrazol-1-yl-5-(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-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 629.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 5 hydrogen bond donors, and 10 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-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 168802587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).