4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

C25H23F4N5O5 — CID 70852349

About 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid

4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 70852349) has the molecular formula C25H23F4N5O5 and a molecular weight of 549.48 g/mol. Its IUPAC name is 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
• PubChem CID: 70852349
• Molecular Formula: C25H23F4N5O5
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.16
• IUPAC Name: 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)CC1
• InChI: InChI=1S/C25H23F4N5O5/c1-24(23(37)38)7-5-14(6-8-24)11-31-22(36)19-10-18(33-20-17(26)13-32-34(19)20)21(35)30-12-15-3-2-4-16(9-15)39-25(27,28)29/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,30,35)(H,31,36)(H,37,38)
• InChIKey: GXVGXNHENIJMFI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 134.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid (CID 70852349) is 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is CC1(C(=O)O)CC=C(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3c(F)cnn23)CC1.

What is the InChIKey of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

The InChIKey is GXVGXNHENIJMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O5/c1-24(23(37)38)7-5-14(6-8-24)11-31-22(36)19-10-18(33-20-17(26)13-32-34(19)20)21(35)30-12-15-3-2-4-16(9-15)39-25(27,28)29/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,30,35)(H,31,36)(H,37,38).

What are the key properties of 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid?

4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 549.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-fluoro-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 70852349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).