(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one

C27H31F3N4O3 — CID 162680250

About (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 162680250) has the molecular formula C27H31F3N4O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 162680250
• Molecular Formula: C27H31F3N4O3
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.23
• IUPAC Name: (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: COc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(=O)[C@H](C)O)CC1
• InChI: InChI=1S/C27H31F3N4O3/c1-14(18-6-5-7-19(24(18)28)25(29)30)31-26-22-12-21(23(37-4)13-20(22)15(2)32-33-26)17-8-10-34(11-9-17)27(36)16(3)35/h5-7,12-14,16-17,25,35H,8-11H2,1-4H3,(H,31,33)/t14-,16+/m1/s1
• InChIKey: FWFFVQBXTSIQLR-ZBFHGGJFSA-N
• XLogP: 5.28
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 162680250) is (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one is COc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(=O)[C@H](C)O)CC1.

What is the InChIKey of (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is FWFFVQBXTSIQLR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C27H31F3N4O3/c1-14(18-6-5-7-19(24(18)28)25(29)30)31-26-22-12-21(23(37-4)13-20(22)15(2)32-33-26)17-8-10-34(11-9-17)27(36)16(3)35/h5-7,12-14,16-17,25,35H,8-11H2,1-4H3,(H,31,33)/t14-,16+/m1/s1.

What are the key properties of (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 516.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 162680250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).