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

C29H27ClFN5O3 — CID 146653425

IUPACtert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C29H27ClFN5O3/c1-29(2,3)39-24(37)9-6-14-33-27-23(30)15-22(26(31)34-27)25-20-7-4-5-8-21(20)28(38)36(35-25)17-19-12-10-18(16-32)11-13-19/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34)
InChIKeyNPMYHWCWFSECGO-UHFFFAOYSA-N
MW548.02 g/mol
LogP5.70
Rot. Bonds8

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

tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate (PubChem CID 146653425) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
PubChem CID146653425
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Nametert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl
InChIInChI=1S/C29H27ClFN5O3/c1-29(2,3)39-24(37)9-6-14-33-27-23(30)15-22(26(31)34-27)25-20-7-4-5-8-21(20)28(38)36(35-25)17-19-12-10-18(16-32)11-13-19/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34)
InChIKeyNPMYHWCWFSECGO-UHFFFAOYSA-N
XLogP5.70
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.70
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 tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
The IUPAC name of tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate (CID 146653425) is tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
The canonical SMILES for tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate is CC(C)(C)OC(=O)CCCNc1nc(F)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)cc1Cl.
What is the InChIKey of tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
The InChIKey is NPMYHWCWFSECGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-29(2,3)39-24(37)9-6-14-33-27-23(30)15-22(26(31)34-27)25-20-7-4-5-8-21(20)28(38)36(35-25)17-19-12-10-18(16-32)11-13-19/h4-5,7-8,10-13,15H,6,9,14,17H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate?
tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate has a molecular weight of 548.02 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]butanoate is sourced from PubChem (CID 146653425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).