4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

C33H28F5N3O2 — CID 157097939

About 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 157097939) has the molecular formula C33H28F5N3O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 157097939
• Molecular Formula: C33H28F5N3O2
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.21
• IUPAC Name: 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2C(CC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C33H28F5N3O2/c1-17(42)27-13-19(5-7-29(27)36)25-3-2-8-39-30(25)21(9-18-10-22(34)15-23(35)11-18)12-24(43)16-41-32-26(31(40-41)33(37)38)6-4-20-14-28(20)32/h2-3,5,7-8,10-11,13,15,20-21,28,33H,4,6,9,12,14,16H2,1H3
• InChIKey: XHRSGDLWYPOCMM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 157097939) is 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

What is the SMILES notation for 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The canonical SMILES for 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is CC(=O)c1cc(-c2cccnc2C(CC(=O)Cn2nc(C(F)F)c3c2C2CC2CC3)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The InChIKey is XHRSGDLWYPOCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5N3O2/c1-17(42)27-13-19(5-7-29(27)36)25-3-2-8-39-30(25)21(9-18-10-22(34)15-23(35)11-18)12-24(43)16-41-32-26(31(40-41)33(37)38)6-4-20-14-28(20)32/h2-3,5,7-8,10-11,13,15,20-21,28,33H,4,6,9,12,14,16H2,1H3.

What are the key properties of 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 593.60 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[3-(difluoromethyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 157097939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).