4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

C30H25F3N6O4 — CID 135330738

About 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid

4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (PubChem CID 135330738) has the molecular formula C30H25F3N6O4 and a molecular weight of 590.56 g/mol. Its IUPAC name is 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
• PubChem CID: 135330738
• Molecular Formula: C30H25F3N6O4
• Molecular Weight: 590.56 g/mol
• Exact Mass: 590.19
• IUPAC Name: 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid
• SMILES: Cc1cc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)O)cc4)CCC5)c3)cn2n1
• InChI: InChI=1S/C30H25F3N6O4/c1-17-13-25-34-15-21(16-38(25)35-17)37(2)28(40)19-5-3-6-20(14-19)39-26-23(27(36-39)30(31,32)33)7-4-8-24(26)43-22-11-9-18(10-12-22)29(41)42/h3,5-6,9-16,24H,4,7-8H2,1-2H3,(H,41,42)
• InChIKey: PVIIRXBKMIONQP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The IUPAC name of 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid (CID 135330738) is 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is Cc1cc2ncc(N(C)C(=O)c3cccc(-n4nc(C(F)(F)F)c5c4C(Oc4ccc(C(=O)O)cc4)CCC5)c3)cn2n1.

What is the InChIKey of 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

The InChIKey is PVIIRXBKMIONQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O4/c1-17-13-25-34-15-21(16-38(25)35-17)37(2)28(40)19-5-3-6-20(14-19)39-26-23(27(36-39)30(31,32)33)7-4-8-24(26)43-22-11-9-18(10-12-22)29(41)42/h3,5-6,9-16,24H,4,7-8H2,1-2H3,(H,41,42).

What are the key properties of 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid?

4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid has a molecular weight of 590.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[methyl-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-7-yl]oxy]benzoic acid is sourced from PubChem (CID 135330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).