6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one

C29H28F4N6O2 — CID 169219660

About 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one

6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one (PubChem CID 169219660) has the molecular formula C29H28F4N6O2 and a molecular weight of 568.58 g/mol. Its IUPAC name is 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one
• PubChem CID: 169219660
• Molecular Formula: C29H28F4N6O2
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.22
• IUPAC Name: 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one
• SMILES: CN1NC(=O)c2ccc(C3CC3)cc2C1Cc1ccc(F)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1
• InChI: InChI=1S/C29H28F4N6O2/c1-37-25(22-14-19(18-3-4-18)5-6-21(22)26(40)36-37)13-17-2-7-24(30)23(12-17)27(41)38-8-10-39(11-9-38)28-34-15-20(16-35-28)29(31,32)33/h2,5-7,12,14-16,18,25H,3-4,8-11,13H2,1H3,(H,36,40)
• InChIKey: OASXXMSOFKRXSI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one?

The IUPAC name of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one (CID 169219660) is 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one.

What is the SMILES notation for 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one?

The canonical SMILES for 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one is CN1NC(=O)c2ccc(C3CC3)cc2C1Cc1ccc(F)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)c1.

What is the InChIKey of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one?

The InChIKey is OASXXMSOFKRXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O2/c1-37-25(22-14-19(18-3-4-18)5-6-21(22)26(40)36-37)13-17-2-7-24(30)23(12-17)27(41)38-8-10-39(11-9-38)28-34-15-20(16-35-28)29(31,32)33/h2,5-7,12,14-16,18,25H,3-4,8-11,13H2,1H3,(H,36,40).

What are the key properties of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one?

6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one has a molecular weight of 568.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-2,4-dihydrophthalazin-1-one is sourced from PubChem (CID 169219660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).