(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C32H28F6N4O2 — CID 158467026

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 158467026) has the molecular formula C32H28F6N4O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 158467026
• Molecular Formula: C32H28F6N4O2
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.21
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C32H28F6N4O2/c1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38/h2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2/t20-,23?/m1/s1
• InChIKey: VSILGVAFTRVWLI-PPUHSXQSSA-N
• XLogP: 6.15
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 158467026) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCC(O)C3)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is VSILGVAFTRVWLI-PPUHSXQSSA-N. The full InChI is InChI=1S/C32H28F6N4O2/c1-17(39)26-13-19(4-6-28(26)35)25-3-2-8-40-30(25)20(9-18-10-21(33)14-22(34)11-18)12-24(44)16-42-29-7-5-23(43)15-27(29)31(41-42)32(36,37)38/h2-4,6,8,10-11,13-14,20,23,43H,1,5,7,9,12,15-16,39H2/t20-,23?/m1/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 614.59 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 158467026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).