(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid

C24H28FN5O5 — CID 68973192

IUPAC(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4C(=O)O)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C24H28FN5O5/c1-14-15(2)20(31)27-26-19(14)13-16-4-5-18(25)17(12-16)21(32)28-8-10-29(11-9-28)22(33)24(3)6-7-30(24)23(34)35/h4-5,12H,6-11,13H2,1-3H3,(H,27,31)(H,34,35)/t24-/m1/s1
InChIKeySKYGOIRWORUYLS-XMMPIXPASA-N
MW485.52 g/mol
LogP1.54
Rot. Bonds4

About (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid

(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid (PubChem CID 68973192) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid
PubChem CID68973192
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Name(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4C(=O)O)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C24H28FN5O5/c1-14-15(2)20(31)27-26-19(14)13-16-4-5-18(25)17(12-16)21(32)28-8-10-29(11-9-28)22(33)24(3)6-7-30(24)23(34)35/h4-5,12H,6-11,13H2,1-3H3,(H,27,31)(H,34,35)/t24-/m1/s1
InChIKeySKYGOIRWORUYLS-XMMPIXPASA-N
XLogP1.54
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-fluoro-3-[4-[(2R)-2-methylazetidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 24821031
[(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate
CID 57452248
3-[[3-[4-(1-aminocyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973864
3-[[4-fluoro-3-[4-[1-(methylamino)cyclopentanecarbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230328
3-[[4-fluoro-3-[4-(2-methylpiperidine-2-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46229747
3-[[3-[4-[(2S)-2-ethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68975736
3-[[4-fluoro-3-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68973340
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
3-[[3-[4-[1-(cyclopropylmethylamino)cyclohexanecarbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 46230374
[1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate
CID 87595410
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetic acid
CID 68506174

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid (CID 68973192) is (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4C(=O)O)CC3)c2)n[nH]c(=O)c1C.
What is the InChIKey of (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid?
The InChIKey is SKYGOIRWORUYLS-XMMPIXPASA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-14-15(2)20(31)27-26-19(14)13-16-4-5-18(25)17(12-16)21(32)28-8-10-29(11-9-28)22(33)24(3)6-7-30(24)23(34)35/h4-5,12H,6-11,13H2,1-3H3,(H,27,31)(H,34,35)/t24-/m1/s1.
What are the key properties of (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid?
(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid has a molecular weight of 485.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 68973192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).