methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate

C25H19ClFN5O3 — CID 146653408

IUPACmethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
SMILESCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H19ClFN5O3/c1-35-21(33)10-11-29-24-20(26)12-19(23(27)30-24)22-17-4-2-3-5-18(17)25(34)32(31-22)14-16-8-6-15(13-28)7-9-16/h2-9,12H,10-11,14H2,1H3,(H,29,30)
InChIKeySVSDKPANGJVNOJ-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.15
Rot. Bonds7

About methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate

methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate (PubChem CID 146653408) has the molecular formula C25H19ClFN5O3 and a molecular weight of 491.91 g/mol. Its IUPAC name is methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
PubChem CID146653408
Molecular FormulaC25H19ClFN5O3
Molecular Weight491.91 g/mol
Exact Mass491.12
IUPAC Namemethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
SMILESCOC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C25H19ClFN5O3/c1-35-21(33)10-11-29-24-20(26)12-19(23(27)30-24)22-17-4-2-3-5-18(17)25(34)32(31-22)14-16-8-6-15(13-28)7-9-16/h2-9,12H,10-11,14H2,1H3,(H,29,30)
InChIKeySVSDKPANGJVNOJ-UHFFFAOYSA-N
XLogP4.15
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate (CID 146653408) is methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate is COC(=O)CCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
The InChIKey is SVSDKPANGJVNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O3/c1-35-21(33)10-11-29-24-20(26)12-19(23(27)30-24)22-17-4-2-3-5-18(17)25(34)32(31-22)14-16-8-6-15(13-28)7-9-16/h2-9,12H,10-11,14H2,1H3,(H,29,30).
What are the key properties of methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate?
methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate has a molecular weight of 491.91 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 146653408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).