methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate

C18H11ClF2N4O3 — CID 11654327

IUPACmethyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1
InChIInChI=1S/C18H11ClF2N4O3/c1-28-18(27)9-2-3-11(19)10(4-9)14-7-24-15(8-23-14)25-17(26)16-12(20)5-22-6-13(16)21/h2-8H,1H3,(H,24,25,26)
InChIKeyPYJIBZPTTNLGHX-UHFFFAOYSA-N
MW404.76 g/mol
LogP3.51
Rot. Bonds4

About methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate

methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate (PubChem CID 11654327) has the molecular formula C18H11ClF2N4O3 and a molecular weight of 404.76 g/mol. Its IUPAC name is methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate
PubChem CID11654327
Molecular FormulaC18H11ClF2N4O3
Molecular Weight404.76 g/mol
Exact Mass404.05
IUPAC Namemethyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1
InChIInChI=1S/C18H11ClF2N4O3/c1-28-18(27)9-2-3-11(19)10(4-9)14-7-24-15(8-23-14)25-17(26)16-12(20)5-22-6-13(16)21/h2-8H,1H3,(H,24,25,26)
InChIKeyPYJIBZPTTNLGHX-UHFFFAOYSA-N
XLogP3.51
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate with MolForge

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Related Compounds

3-(5-Amino-6-{[(1r)-1-Phenylethyl]amino}pyrazin-2-Yl)-4-Chlorobenzoic Acid
CID 71677802
3-[5-amino-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazin-2-yl]benzoic acid
CID 72190458
ethyl 3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoate
CID 72189813
Methyl 3-[5-amino-6-(1-phenylethylamino)pyrazin-2-yl]benzoate
CID 178311248
Methyl 3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-4-methylbenzoate
CID 11494693
Methyl 4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]-3-methylbenzoate
CID 11494694
N-[5-[2-chloro-5-(1,3-oxazol-2-yl)phenyl]pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
CID 11494941
Methyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 11502298
2-Methoxyethyl 4-chloro-3-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
CID 11503273
N-[5-[2-chloro-5-(1,3,4-oxadiazol-2-yl)phenyl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 11509888
N-[5-(2-Chloro-5-trifluoromethyl-phenyl)-pyrazin-2-yl]-3-methyl-isonicotinamide
CID 11531284
N-[5-[2-chloro-5-(1,3-oxazol-5-yl)phenyl]pyrazin-2-yl]-3,5-difluoropyridine-4-carboxamide
CID 11589689

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate (CID 11654327) is methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate is COC(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cncc3F)cn2)c1.
What is the InChIKey of methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate?
The InChIKey is PYJIBZPTTNLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O3/c1-28-18(27)9-2-3-11(19)10(4-9)14-7-24-15(8-23-14)25-17(26)16-12(20)5-22-6-13(16)21/h2-8H,1H3,(H,24,25,26).
What are the key properties of methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate?
methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate has a molecular weight of 404.76 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[5-[(3,5-difluoropyridine-4-carbonyl)amino]pyrazin-2-yl]benzoate is sourced from PubChem (CID 11654327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).