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

C27H25ClFN5O3 — CID 146653442

IUPAC4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C27H25ClFN5O3/c1-2-36-13-14-37-12-11-31-26-23(28)15-22(25(29)32-26)24-20-5-3-4-6-21(20)27(35)34(33-24)17-19-9-7-18(16-30)8-10-19/h3-10,15H,2,11-14,17H2,1H3,(H,31,32)
InChIKeyOISQVPINDAROBY-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.64
Rot. Bonds11

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

4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653442) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653442
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC Name4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C27H25ClFN5O3/c1-2-36-13-14-37-12-11-31-26-23(28)15-22(25(29)32-26)24-20-5-3-4-6-21(20)27(35)34(33-24)17-19-9-7-18(16-30)8-10-19/h3-10,15H,2,11-14,17H2,1H3,(H,31,32)
InChIKeyOISQVPINDAROBY-UHFFFAOYSA-N
XLogP4.64
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653442) is 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is CCOCCOCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is OISQVPINDAROBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-2-36-13-14-37-12-11-31-26-23(28)15-22(25(29)32-26)24-20-5-3-4-6-21(20)27(35)34(33-24)17-19-9-7-18(16-30)8-10-19/h3-10,15H,2,11-14,17H2,1H3,(H,31,32).
What are the key properties of 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 521.98 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-6-[2-(2-ethoxyethoxy)ethylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).