[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride

C28H27ClFN7O3 — CID 163221834

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(N3CCNCC3)nc2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C28H26FN7O3.ClH/c29-20-7-9-21(10-8-20)34-27(37)25(18-4-2-1-3-5-18)39-28(38)24-26(30)33-17-22(35-24)19-6-11-23(32-16-19)36-14-12-31-13-15-36;/h1-11,16-17,25,31H,12-15H2,(H2,30,33)(H,34,37);1H/t25-;/m1./s1
InChIKeyXHRPJSBMWDSGBL-VQIWEWKSSA-N
MW564.02 g/mol
LogP3.63
Rot. Bonds7

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride (PubChem CID 163221834) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride
PubChem CID163221834
Molecular FormulaC28H27ClFN7O3
Molecular Weight564.02 g/mol
Exact Mass563.18
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(N3CCNCC3)nc2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C28H26FN7O3.ClH/c29-20-7-9-21(10-8-20)34-27(37)25(18-4-2-1-3-5-18)39-28(38)24-26(30)33-17-22(35-24)19-6-11-23(32-16-19)36-14-12-31-13-15-36;/h1-11,16-17,25,31H,12-15H2,(H2,30,33)(H,34,37);1H/t25-;/m1./s1
InChIKeyXHRPJSBMWDSGBL-VQIWEWKSSA-N
XLogP3.63
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.02
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(1~{r})-2-[(4-Fluorophenyl)amino]-2-Oxidanylidene-1-Phenyl-Ethyl] 3-Azanylpyrazine-2-Carboxylate
CID 41911206
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-3-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411138
1-[6-(4-Fluorophenyl)-5H,6H,8H-imidazo[4,3-C][1,4]oxazine-1-carbonyl]-N-[(pyridin-2-YL)methyl]piperidine-4-carboxamide
CID 91889549
Ethyl 2-(2-{3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropteridin-1-yl}acetamido)benzoate
CID 27371875
1-[6-(4-Fluorophenyl)-5H,6H,8H-imidazo[4,3-C][1,4]oxazine-1-carbonyl]-N-[(pyridin-3-YL)methyl]piperidine-4-carboxamide
CID 91889550
5-[6-(2-Morpholinoethylamino)-3-pyridyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-amine
CID 59471804
[2-[4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 10188323
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 41911205
N-[6-(4-(Benzyloxy)piperidin-1-yl)pyridin-3-yl]-2-phenyl-4-(trifluoromethyl)oxazole-5-carboxamide
CID 46212335
Ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
CID 59738264
Methyl 6-[2-(3-fluorophenyl)ethylamino]-5-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate
CID 59738267
Ethyl 6-[2-(3-fluorophenyl)ethylamino]-5-[methyl(pyridin-3-yl)carbamoyl]pyridine-2-carboximidate
CID 67199656

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride (CID 163221834) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride is Cl.Nc1ncc(-c2ccc(N3CCNCC3)nc2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride?
The InChIKey is XHRPJSBMWDSGBL-VQIWEWKSSA-N. The full InChI is InChI=1S/C28H26FN7O3.ClH/c29-20-7-9-21(10-8-20)34-27(37)25(18-4-2-1-3-5-18)39-28(38)24-26(30)33-17-22(35-24)19-6-11-23(32-16-19)36-14-12-31-13-15-36;/h1-11,16-17,25,31H,12-15H2,(H2,30,33)(H,34,37);1H/t25-;/m1./s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride has a molecular weight of 564.02 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-(6-piperazin-1-yl-3-pyridinyl)pyrazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 163221834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).