(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid

C15H17Cl2FN4O2 — CID 144816671

IUPAC(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid
SMILESCC(c1c(Cl)ccc(F)c1Cl)N1CCNC(N)=C1/C=C(\N)C(=O)O
InChIInChI=1S/C15H17Cl2FN4O2/c1-7(12-8(16)2-3-9(18)13(12)17)22-5-4-21-14(20)11(22)6-10(19)15(23)24/h2-3,6-7,21H,4-5,19-20H2,1H3,(H,23,24)/b10-6-
InChIKeyIUVNHTVTGLIOLF-POHAHGRESA-N
MW375.23 g/mol
LogP2.15
Rot. Bonds4

About (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid

(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid (PubChem CID 144816671) has the molecular formula C15H17Cl2FN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid
PubChem CID144816671
Molecular FormulaC15H17Cl2FN4O2
Molecular Weight375.23 g/mol
Exact Mass374.07
IUPAC Name(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid
SMILESCC(c1c(Cl)ccc(F)c1Cl)N1CCNC(N)=C1/C=C(\N)C(=O)O
InChIInChI=1S/C15H17Cl2FN4O2/c1-7(12-8(16)2-3-9(18)13(12)17)22-5-4-21-14(20)11(22)6-10(19)15(23)24/h2-3,6-7,21H,4-5,19-20H2,1H3,(H,23,24)/b10-6-
InChIKeyIUVNHTVTGLIOLF-POHAHGRESA-N
XLogP2.15
TPSA104.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-[6-amino-4-[1-(2,5-dichlorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enamide
CID 144816753
6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylic acid
CID 67075849
1-(2,6-dichloro-3-fluorophenyl)ethyl 4-(2-oxoimidazolidin-1-yl)benzoate
CID 60584670
5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-7,8-dihydro-6H-pyrazino[2,3-c]pyridazine
CID 121478135
3-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]benzoic acid
CID 43545183
[4-[[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 121478225
(Z)-2-amino-3-[3-amino-1-[1-(2,6-dichloro-3-fluorophenyl)ethyl]piperazin-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 138508364
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784
2-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 121478270
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-1-benzoyl-4-methylpiperazin-1-ium-1-carboxamide
CID 123318034
5-(azetidin-3-ylmethyl)-3-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-c]pyridazin-3-yl]-1,2,4-oxadiazole
CID 121478266
N-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]-4-benzoyl-2,2-dimethylpiperazine-1-carboxamide
CID 123184420

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid (CID 144816671) is (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid is CC(c1c(Cl)ccc(F)c1Cl)N1CCNC(N)=C1/C=C(\N)C(=O)O.
What is the InChIKey of (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid?
The InChIKey is IUVNHTVTGLIOLF-POHAHGRESA-N. The full InChI is InChI=1S/C15H17Cl2FN4O2/c1-7(12-8(16)2-3-9(18)13(12)17)22-5-4-21-14(20)11(22)6-10(19)15(23)24/h2-3,6-7,21H,4-5,19-20H2,1H3,(H,23,24)/b10-6-.
What are the key properties of (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid?
(Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid has a molecular weight of 375.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[6-amino-4-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrazin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 144816671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).