N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C48H46F8N14 — CID 144749727

About N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 144749727) has the molecular formula C48H46F8N14 and a molecular weight of 970.98 g/mol. Its IUPAC name is N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
• PubChem CID: 144749727
• Molecular Formula: C48H46F8N14
• Molecular Weight: 970.98 g/mol
• Exact Mass: 970.39
• IUPAC Name: N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
• SMILES: Cn1nccc1-c1nnc(N2CCC(NCc3ccc(F)nc3C(F)(F)F)CC2)c2ccccc12.Cn1nccc1-c1nnc(N2CCC(NCc3cnc(F)cc3C(F)(F)F)CC2)c2ccccc12
• InChI: InChI=1S/2C24H23F4N7/c1-34-20(6-9-31-34)22-17-4-2-3-5-18(17)23(33-32-22)35-10-7-16(8-11-35)29-13-15-14-30-21(25)12-19(15)24(26,27)28;1-34-19(8-11-30-34)21-17-4-2-3-5-18(17)23(33-32-21)35-12-9-16(10-13-35)29-14-15-6-7-20(25)31-22(15)24(26,27)28/h2-6,9,12,14,16,29H,7-8,10-11,13H2,1H3;2-8,11,16,29H,9-10,12-14H2,1H3
• InChIKey: RXHWDSLCWNEDPL-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 143.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.98
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The IUPAC name of N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 144749727) is N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

What is the SMILES notation for N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The canonical SMILES for N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3ccc(F)nc3C(F)(F)F)CC2)c2ccccc12.Cn1nccc1-c1nnc(N2CCC(NCc3cnc(F)cc3C(F)(F)F)CC2)c2ccccc12.

What is the InChIKey of N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

The InChIKey is RXHWDSLCWNEDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F4N7/c1-34-20(6-9-31-34)22-17-4-2-3-5-18(17)23(33-32-22)35-10-7-16(8-11-35)29-13-15-14-30-21(25)12-19(15)24(26,27)28;1-34-19(8-11-30-34)21-17-4-2-3-5-18(17)23(33-32-21)35-12-9-16(10-13-35)29-14-15-6-7-20(25)31-22(15)24(26,27)28/h2-6,9,12,14,16,29H,7-8,10-11,13H2,1H3;2-8,11,16,29H,9-10,12-14H2,1H3.

What are the key properties of N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?

N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 970.98 g/mol, XLogP of 8.68, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[6-fluoro-4-(trifluoromethyl)-3-pyridinyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 144749727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).