methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate

C22H20ClFN4O4 — CID 21300368

IUPACmethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C22H20ClFN4O4/c1-22(2,3)32-21(30)28(15-7-5-6-14(23)9-15)18-12-25-11-17(27-18)16-8-13(20(29)31-4)10-26-19(16)24/h5-12H,1-4H3
InChIKeyWMTJICGMSGKMMC-UHFFFAOYSA-N
MW458.88 g/mol
LogP5.19
Rot. Bonds4

About methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate

methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate (PubChem CID 21300368) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate
PubChem CID21300368
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Namemethyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C22H20ClFN4O4/c1-22(2,3)32-21(30)28(15-7-5-6-14(23)9-15)18-12-25-11-17(27-18)16-8-13(20(29)31-4)10-26-19(16)24/h5-12H,1-4H3
InChIKeyWMTJICGMSGKMMC-UHFFFAOYSA-N
XLogP5.19
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.88
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Synthesis of 4-[[2-amino-6-(5-chloro-2-fluoro-phenyl)-3-isopropenyl-4-pyridyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 118211146
Methyl 6-[4-(2-chlorophenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 1483246
Isopropyl 2-[4-(3-chlorophenyl)piperazino]nicotinate
CID 3783311
Ethyl 5-chloro-6-(4-(methyl(phenyl)carbamoyl)piperazin-1-yl)nicotinate
CID 54580994
Ethyl 5-chloro-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 54583974
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098
2,2,2-Trifluoroethyl 6-[4-(3-chlorophenyl)piperazino]nicotinate
CID 1483243
Methyl 2-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 155901900
Ethyl 5-[6-(3-fluoroanilino)pyrazin-2-yl]pyridine-3-carboxylate
CID 11427715
5-[6-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11429764
Methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate
CID 11654327

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate (CID 21300368) is methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate is COC(=O)c1cnc(F)c(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1.
What is the InChIKey of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate?
The InChIKey is WMTJICGMSGKMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4/c1-22(2,3)32-21(30)28(15-7-5-6-14(23)9-15)18-12-25-11-17(27-18)16-8-13(20(29)31-4)10-26-19(16)24/h5-12H,1-4H3.
What are the key properties of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate?
methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate has a molecular weight of 458.88 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 21300368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).