2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C26H21FN6O2 — CID 127037779

IUPAC2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(C(F)c3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C26H21FN6O2/c27-22(23-20-8-1-2-9-21(20)25(34)31-30-23)17-5-3-6-18(15-17)26(35)33-13-11-32(12-14-33)24-19(16-28)7-4-10-29-24/h1-10,15,22H,11-14H2,(H,31,34)
InChIKeyKJGAIRRDFWMHPH-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.21
Rot. Bonds4

About 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 127037779) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID127037779
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(C(=O)c2cccc(C(F)c3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C26H21FN6O2/c27-22(23-20-8-1-2-9-21(20)25(34)31-30-23)17-5-3-6-18(15-17)26(35)33-13-11-32(12-14-33)24-19(16-28)7-4-10-29-24/h1-10,15,22H,11-14H2,(H,31,34)
InChIKeyKJGAIRRDFWMHPH-UHFFFAOYSA-N
XLogP3.21
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 127037779) is 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(C(=O)c2cccc(C(F)c3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KJGAIRRDFWMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c27-22(23-20-8-1-2-9-21(20)25(34)31-30-23)17-5-3-6-18(15-17)26(35)33-13-11-32(12-14-33)24-19(16-28)7-4-10-29-24/h1-10,15,22H,11-14H2,(H,31,34).
What are the key properties of 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 468.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 127037779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).