2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate

C31H27F3N6O4 — CID 90286199

About 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 90286199) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 90286199
• Molecular Formula: C31H27F3N6O4
• Molecular Weight: 604.59 g/mol
• Exact Mass: 604.20
• IUPAC Name: 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc12
• InChI: InChI=1S/C31H27F3N6O4/c32-31(33,34)18-44-30(43)39-15-13-19(14-16-39)17-40-25-8-4-3-7-24(25)27(38-40)29(42)35-21-11-9-20(10-12-21)26-22-5-1-2-6-23(22)28(41)37-36-26/h1-12,19H,13-18H2,(H,35,42)(H,37,41)
• InChIKey: JXNVBTIPXZHELF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate (CID 90286199) is 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate is O=C(Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)c1nn(CC2CCN(C(=O)OCC(F)(F)F)CC2)c2ccccc12.

What is the InChIKey of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is JXNVBTIPXZHELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c32-31(33,34)18-44-30(43)39-15-13-19(14-16-39)17-40-25-8-4-3-7-24(25)27(38-40)29(42)35-21-11-9-20(10-12-21)26-22-5-1-2-6-23(22)28(41)37-36-26/h1-12,19H,13-18H2,(H,35,42)(H,37,41).

What are the key properties of 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate?

2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 4-[[3-[[4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamoyl]indazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90286199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).