methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate

C19H12ClF2N3O3 — CID 58683973

IUPACmethyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c(Cl)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-28-19(27)10-5-6-11(12(20)7-10)15-8-24-16(9-23-15)25-18(26)17-13(21)3-2-4-14(17)22/h2-9H,1H3,(H,24,25,26)
InChIKeyPWHNDEKZPDWABW-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.11
Rot. Bonds4

About methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate

methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (PubChem CID 58683973) has the molecular formula C19H12ClF2N3O3 and a molecular weight of 403.77 g/mol. Its IUPAC name is methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
PubChem CID58683973
Molecular FormulaC19H12ClF2N3O3
Molecular Weight403.77 g/mol
Exact Mass403.05
IUPAC Namemethyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c(Cl)c1
InChIInChI=1S/C19H12ClF2N3O3/c1-28-19(27)10-5-6-11(12(20)7-10)15-8-24-16(9-23-15)25-18(26)17-13(21)3-2-4-14(17)22/h2-9H,1H3,(H,24,25,26)
InChIKeyPWHNDEKZPDWABW-UHFFFAOYSA-N
XLogP4.11
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloro-6-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
CID 11386138
methyl 2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]-6-fluorobenzoate
CID 11442712
methyl 4-chloro-2-[4-[(1R)-1-[[4-chloro-3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]ethyl]phenyl]benzoate
CID 11167607
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411294
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
US10292981, Example 87
CID 89763991
4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118046703
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
4''-[(3-Isobutyrylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401703
4''-[(3-Propionylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44401887
Methyl 2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44402279
Methyl 2-chloro-6-[3-fluoro-4-[[[4-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411338

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The IUPAC name of methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate (CID 58683973) is methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is COC(=O)c1ccc(-c2cnc(NC(=O)c3c(F)cccc3F)cn2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
The InChIKey is PWHNDEKZPDWABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N3O3/c1-28-19(27)10-5-6-11(12(20)7-10)15-8-24-16(9-23-15)25-18(26)17-13(21)3-2-4-14(17)22/h2-9H,1H3,(H,24,25,26).
What are the key properties of methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate?
methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate has a molecular weight of 403.77 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[5-[(2,6-difluorobenzoyl)amino]pyrazin-2-yl]benzoate is sourced from PubChem (CID 58683973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).