7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one

C23H26F3N5O4S — CID 167022725

About 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one

7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one (PubChem CID 167022725) has the molecular formula C23H26F3N5O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one
• PubChem CID: 167022725
• Molecular Formula: C23H26F3N5O4S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.17
• IUPAC Name: 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one
• SMILES: COC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)n[nH]c(=O)c3cc2N)CCN(S(C)(=O)=O)C1
• InChI: InChI=1S/C23H26F3N5O4S/c1-12(13-5-4-6-14(19(13)24)20(25)26)28-21-15-9-17(18(27)10-16(15)22(32)30-29-21)23(35-2)7-8-31(11-23)36(3,33)34/h4-6,9-10,12,20H,7-8,11,27H2,1-3H3,(H,28,29)(H,30,32)/t12-,23?/m1/s1
• InChIKey: CYINGLNDLODUME-JMXUPQJJSA-N
• XLogP: 3.26
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one?

The IUPAC name of 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one (CID 167022725) is 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one.

What is the SMILES notation for 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one?

The canonical SMILES for 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one is COC1(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)n[nH]c(=O)c3cc2N)CCN(S(C)(=O)=O)C1.

What is the InChIKey of 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one?

The InChIKey is CYINGLNDLODUME-JMXUPQJJSA-N. The full InChI is InChI=1S/C23H26F3N5O4S/c1-12(13-5-4-6-14(19(13)24)20(25)26)28-21-15-9-17(18(27)10-16(15)22(32)30-29-21)23(35-2)7-8-31(11-23)36(3,33)34/h4-6,9-10,12,20H,7-8,11,27H2,1-3H3,(H,28,29)(H,30,32)/t12-,23?/m1/s1.

What are the key properties of 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one?

7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one has a molecular weight of 525.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one is sourced from PubChem (CID 167022725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).