methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate

C17H15ClFN7O3 — CID 174221931

IUPACmethyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)NC(C)c2ncnn2-c2ncccn2)c(Cl)cc1F
InChIInChI=1S/C17H15ClFN7O3/c1-9(14-22-8-23-26(14)16-20-4-3-5-21-16)24-17(28)25-13-6-10(15(27)29-2)12(19)7-11(13)18/h3-9H,1-2H3,(H2,24,25,28)
InChIKeyGDIAPWSSNHSZIL-UHFFFAOYSA-N
MW419.80 g/mol
LogP2.52
Rot. Bonds5

About methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate

methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate (PubChem CID 174221931) has the molecular formula C17H15ClFN7O3 and a molecular weight of 419.80 g/mol. Its IUPAC name is methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate
PubChem CID174221931
Molecular FormulaC17H15ClFN7O3
Molecular Weight419.80 g/mol
Exact Mass419.09
IUPAC Namemethyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)NC(C)c2ncnn2-c2ncccn2)c(Cl)cc1F
InChIInChI=1S/C17H15ClFN7O3/c1-9(14-22-8-23-26(14)16-20-4-3-5-21-16)24-17(28)25-13-6-10(15(27)29-2)12(19)7-11(13)18/h3-9H,1-2H3,(H2,24,25,28)
InChIKeyGDIAPWSSNHSZIL-UHFFFAOYSA-N
XLogP2.52
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4,5-dichloro-2-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzoate
CID 171409450
1-(4-chloro-2-fluoro-5-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409599
1-(4-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328
1-(2-chloro-4,5-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221871
1-(2-chloro-4,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409507
1-(5-chloro-2-fluoro-4-methoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409596
1-(5-chloro-2-fluoro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221906
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240
1-(2,5-dichloro-4-ethoxyphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409289
1-(5-chloro-2,4-dimethoxyphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222135
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate (CID 174221931) is methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate is COC(=O)c1cc(NC(=O)NC(C)c2ncnn2-c2ncccn2)c(Cl)cc1F.
What is the InChIKey of methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate?
The InChIKey is GDIAPWSSNHSZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN7O3/c1-9(14-22-8-23-26(14)16-20-4-3-5-21-16)24-17(28)25-13-6-10(15(27)29-2)12(19)7-11(13)18/h3-9H,1-2H3,(H2,24,25,28).
What are the key properties of methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate?
methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate has a molecular weight of 419.80 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-fluoro-5-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 174221931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).