(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid

C18H21FN4O4 — CID 95046791

IUPAC(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1[C@@H](C(=O)O)N1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C18H21FN4O4/c1-21-16(24)10-13(11-20-21)22-5-7-23(8-6-22)17(18(25)26)14-9-12(19)3-4-15(14)27-2/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyDOCMRHHAMKYTPP-KRWDZBQOSA-N
MW376.39 g/mol
LogP0.88
Rot. Bonds5

About (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid

(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid (PubChem CID 95046791) has the molecular formula C18H21FN4O4 and a molecular weight of 376.39 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
PubChem CID95046791
Molecular FormulaC18H21FN4O4
Molecular Weight376.39 g/mol
Exact Mass376.15
IUPAC Name(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(F)cc1[C@@H](C(=O)O)N1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C18H21FN4O4/c1-21-16(24)10-13(11-20-21)22-5-7-23(8-6-22)17(18(25)26)14-9-12(19)3-4-15(14)27-2/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyDOCMRHHAMKYTPP-KRWDZBQOSA-N
XLogP0.88
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-fluoro-2-methoxyphenyl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)acetic acid
CID 46993219
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97200141
2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171994632
(2S)-2-(2-methoxy-5-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetic acid
CID 97193236
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 42652964
3-fluoro-4-methoxy-N-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]benzamide
CID 91911758
2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 72862528
(5-fluoro-2-methoxyphenyl)-(2-methylpyrazol-3-yl)methanol
CID 114554138
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
(2R)-2-(2,3-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135183
2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid (CID 95046791) is (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid is COc1ccc(F)cc1[C@@H](C(=O)O)N1CCN(c2cnn(C)c(=O)c2)CC1.
What is the InChIKey of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is DOCMRHHAMKYTPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN4O4/c1-21-16(24)10-13(11-20-21)22-5-7-23(8-6-22)17(18(25)26)14-9-12(19)3-4-15(14)27-2/h3-4,9-11,17H,5-8H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid?
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 376.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 95046791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).