4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C28H27ClFN5O4 — CID 146653461

IUPAC4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C28H27ClFN5O4/c1-37-12-13-39-15-14-38-11-10-32-27-24(29)16-23(26(30)33-27)25-21-4-2-3-5-22(21)28(36)35(34-25)18-20-8-6-19(17-31)7-9-20/h2-9,16H,10-15,18H2,1H3,(H,32,33)
InChIKeyPZPKKLIVCROCMY-UHFFFAOYSA-N
MW552.01 g/mol
LogP4.26
Rot. Bonds13

About 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653461) has the molecular formula C28H27ClFN5O4 and a molecular weight of 552.01 g/mol. Its IUPAC name is 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653461
Molecular FormulaC28H27ClFN5O4
Molecular Weight552.01 g/mol
Exact Mass551.17
IUPAC Name4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C28H27ClFN5O4/c1-37-12-13-39-15-14-38-11-10-32-27-24(29)16-23(26(30)33-27)25-21-4-2-3-5-22(21)28(36)35(34-25)18-20-8-6-19(17-31)7-9-20/h2-9,16H,10-15,18H2,1H3,(H,32,33)
InChIKeyPZPKKLIVCROCMY-UHFFFAOYSA-N
XLogP4.26
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653461) is 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is COCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is PZPKKLIVCROCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O4/c1-37-12-13-39-15-14-38-11-10-32-27-24(29)16-23(26(30)33-27)25-21-4-2-3-5-22(21)28(36)35(34-25)18-20-8-6-19(17-31)7-9-20/h2-9,16H,10-15,18H2,1H3,(H,32,33).
What are the key properties of 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 552.01 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-2-fluoro-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).