5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile

C26H23F2N5O3 — CID 91187220

IUPAC5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(c4ccc(F)c(C#N)c4)C(C)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C26H23F2N5O3/c1-14-12-32(13-24(34)33(14)19-5-7-21(27)18(10-19)11-29)26(36)20-8-17(4-6-22(20)28)9-23-15(2)16(3)25(35)31-30-23/h4-8,10,14H,9,12-13H2,1-3H3,(H,31,35)
InChIKeyQDIOVDMKPIZJEN-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.00
Rot. Bonds4

About 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile

5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 91187220) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile
PubChem CID91187220
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(c4ccc(F)c(C#N)c4)C(C)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C26H23F2N5O3/c1-14-12-32(13-24(34)33(14)19-5-7-21(27)18(10-19)11-29)26(36)20-8-17(4-6-22(20)28)9-23-15(2)16(3)25(35)31-30-23/h4-8,10,14H,9,12-13H2,1-3H3,(H,31,35)
InChIKeyQDIOVDMKPIZJEN-UHFFFAOYSA-N
XLogP3.00
TPSA110.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile (CID 91187220) is 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile is Cc1c(Cc2ccc(F)c(C(=O)N3CC(=O)N(c4ccc(F)c(C#N)c4)C(C)C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is QDIOVDMKPIZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-14-12-32(13-24(34)33(14)19-5-7-21(27)18(10-19)11-29)26(36)20-8-17(4-6-22(20)28)9-23-15(2)16(3)25(35)31-30-23/h4-8,10,14H,9,12-13H2,1-3H3,(H,31,35).
What are the key properties of 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile?
5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 491.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-methyl-6-oxopiperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 91187220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).