5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one

C29H24ClF5N4O2 — CID 160685115

About 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one

5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one (PubChem CID 160685115) has the molecular formula C29H24ClF5N4O2 and a molecular weight of 590.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one
• PubChem CID: 160685115
• Molecular Formula: C29H24ClF5N4O2
• Molecular Weight: 590.98 g/mol
• Exact Mass: 590.15
• IUPAC Name: 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one
• SMILES: O=C(CC(Cc1cc(F)cc(F)c1)c1nc[nH]c(=O)c1-c1ccc(Cl)cc1)Cn1nc(C(F)(F)F)c2c1CCCC2
• InChI: InChI=1S/C29H24ClF5N4O2/c30-19-7-5-17(6-8-19)25-26(36-15-37-28(25)41)18(9-16-10-20(31)13-21(32)11-16)12-22(40)14-39-24-4-2-1-3-23(24)27(38-39)29(33,34)35/h5-8,10-11,13,15,18H,1-4,9,12,14H2,(H,36,37,41)
• InChIKey: FJFVWGBTHOEMHI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one?

The IUPAC name of 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one (CID 160685115) is 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one is O=C(CC(Cc1cc(F)cc(F)c1)c1nc[nH]c(=O)c1-c1ccc(Cl)cc1)Cn1nc(C(F)(F)F)c2c1CCCC2.

What is the InChIKey of 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one?

The InChIKey is FJFVWGBTHOEMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF5N4O2/c30-19-7-5-17(6-8-19)25-26(36-15-37-28(25)41)18(9-16-10-20(31)13-21(32)11-16)12-22(40)14-39-24-4-2-1-3-23(24)27(38-39)29(33,34)35/h5-8,10-11,13,15,18H,1-4,9,12,14H2,(H,36,37,41).

What are the key properties of 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one?

5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 590.98 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 160685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).