4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one

C128H116ClF10N22O9P5 — CID 163924350

About 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 163924350) has the molecular formula C128H116ClF10N22O9P5 and a molecular weight of 2486.78 g/mol. Its IUPAC name is 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 163924350
• Molecular Formula: C128H116ClF10N22O9P5
• Molecular Weight: 2486.78 g/mol
• Exact Mass: 2484.75
• IUPAC Name: 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C=C1NN=C(Cc2ccc(F)c(P3(=O)CCN(c4ncnc5ccccc45)CC3)c2)c2ccccc21.CC(F)(F)c1ccc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1.CC(F)(F)c1cnc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c(Cl)c1.Cc1cc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncn1.O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4ncccc4F)CC3)c2)c2ccccc12
• InChI: InChI=1S/C28H25FN5OP.C26H23ClF3N4O2P.C26H24F3N4O2P.C24H21F2N4O2P.C24H23FN5O2P/c1-19-21-6-2-3-7-22(21)26(33-32-19)16-20-10-11-24(29)27(17-20)36(35)14-12-34(13-15-36)28-23-8-4-5-9-25(23)30-18-31-28;1-26(29,30)17-14-20(27)24(31-15-17)34-8-10-37(36,11-9-34)23-13-16(6-7-21(23)28)12-22-18-4-2-3-5-19(18)25(35)33-32-22;1-26(28,29)18-7-9-24(30-16-18)33-10-12-36(35,13-11-33)23-15-17(6-8-21(23)27)14-22-19-4-2-3-5-20(19)25(34)32-31-22;25-19-8-7-16(14-21-17-4-1-2-5-18(17)24(31)29-28-21)15-22(19)33(32)12-10-30(11-13-33)23-20(26)6-3-9-27-23;1-16-12-23(27-15-26-16)30-8-10-33(32,11-9-30)22-14-17(6-7-20(22)25)13-21-18-4-2-3-5-19(18)24(31)29-28-21/h2-11,17-18,32H,1,12-16H2;2-7,13-15H,8-12H2,1H3,(H,33,35);2-9,15-16H,10-14H2,1H3,(H,32,34);1-9,15H,10-14H2,(H,29,31);2-7,12,14-15H,8-11,13H2,1H3,(H,29,31)
• InChIKey: RDEHOIAITKLUGD-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 399.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.78
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one (CID 163924350) is 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one is C=C1NN=C(Cc2ccc(F)c(P3(=O)CCN(c4ncnc5ccccc45)CC3)c2)c2ccccc21.CC(F)(F)c1ccc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)nc1.CC(F)(F)c1cnc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)c(Cl)c1.Cc1cc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncn1.O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4ncccc4F)CC3)c2)c2ccccc12.

What is the InChIKey of 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is RDEHOIAITKLUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN5OP.C26H23ClF3N4O2P.C26H24F3N4O2P.C24H21F2N4O2P.C24H23FN5O2P/c1-19-21-6-2-3-7-22(21)26(33-32-19)16-20-10-11-24(29)27(17-20)36(35)14-12-34(13-15-36)28-23-8-4-5-9-25(23)30-18-31-28;1-26(29,30)17-14-20(27)24(31-15-17)34-8-10-37(36,11-9-34)23-13-16(6-7-21(23)28)12-22-18-4-2-3-5-19(18)25(35)33-32-22;1-26(28,29)18-7-9-24(30-16-18)33-10-12-36(35,13-11-33)23-15-17(6-8-21(23)27)14-22-19-4-2-3-5-20(19)25(34)32-31-22;25-19-8-7-16(14-21-17-4-1-2-5-18(17)24(31)29-28-21)15-22(19)33(32)12-10-30(11-13-33)23-20(26)6-3-9-27-23;1-16-12-23(27-15-26-16)30-8-10-33(32,11-9-30)22-14-17(6-7-20(22)25)13-21-18-4-2-3-5-19(18)24(31)29-28-21/h2-11,17-18,32H,1,12-16H2;2-7,13-15H,8-12H2,1H3,(H,33,35);2-9,15-16H,10-14H2,1H3,(H,32,34);1-9,15H,10-14H2,(H,29,31);2-7,12,14-15H,8-11,13H2,1H3,(H,29,31).

What are the key properties of 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 2486.78 g/mol, XLogP of 21.74, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[4-fluoro-3-[1-(3-fluoro-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-4-yl-1,4λ5-azaphosphinane 4-oxide;4-[[4-fluoro-3-[1-(6-methylpyrimidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 163924350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).