4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid

C26H24F4N8O3 — CID 142764333

About 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid

4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid (PubChem CID 142764333) has the molecular formula C26H24F4N8O3 and a molecular weight of 572.52 g/mol. Its IUPAC name is 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
• PubChem CID: 142764333
• Molecular Formula: C26H24F4N8O3
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.19
• IUPAC Name: 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)CC3)n2)c2cccc(F)c12
• InChI: InChI=1S/C26H24F4N8O3/c27-17-2-1-3-18-21(17)16(23(40)41)12-38(18)19-8-9-31-25(33-19)32-15-6-4-14(5-7-15)22(39)36-10-11-37-20(13-36)34-35-24(37)26(28,29)30/h1-3,8-9,12,14-15H,4-7,10-11,13H2,(H,40,41)(H,31,32,33)
• InChIKey: HRMJCODFWBEPIO-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 131.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?

The IUPAC name of 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid (CID 142764333) is 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid.

What is the SMILES notation for 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?

The canonical SMILES for 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid is O=C(O)c1cn(-c2ccnc(NC3CCC(C(=O)N4CCn5c(nnc5C(F)(F)F)C4)CC3)n2)c2cccc(F)c12.

What is the InChIKey of 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?

The InChIKey is HRMJCODFWBEPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N8O3/c27-17-2-1-3-18-21(17)16(23(40)41)12-38(18)19-8-9-31-25(33-19)32-15-6-4-14(5-7-15)22(39)36-10-11-37-20(13-36)34-35-24(37)26(28,29)30/h1-3,8-9,12,14-15H,4-7,10-11,13H2,(H,40,41)(H,31,32,33).

What are the key properties of 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid?

4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid has a molecular weight of 572.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[2-[[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid is sourced from PubChem (CID 142764333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).