methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate

C18H13BrFN5O3S — CID 168945975

IUPACmethyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(Nc3c(C#N)c(Br)nn3SF)nc2)c1
InChIInChI=1S/C18H13BrFN5O3S/c1-27-18(26)12-4-2-3-11(7-12)10-28-13-5-6-15(22-9-13)23-17-14(8-21)16(19)24-25(17)29-20/h2-7,9H,10H2,1H3,(H,22,23)
InChIKeyARCAMIQXUUDPLT-UHFFFAOYSA-N
MW478.30 g/mol
LogP4.40
Rot. Bonds7

About methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate

methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate (PubChem CID 168945975) has the molecular formula C18H13BrFN5O3S and a molecular weight of 478.30 g/mol. Its IUPAC name is methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate
PubChem CID168945975
Molecular FormulaC18H13BrFN5O3S
Molecular Weight478.30 g/mol
Exact Mass476.99
IUPAC Namemethyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(Nc3c(C#N)c(Br)nn3SF)nc2)c1
InChIInChI=1S/C18H13BrFN5O3S/c1-27-18(26)12-4-2-3-11(7-12)10-28-13-5-6-15(22-9-13)23-17-14(8-21)16(19)24-25(17)29-20/h2-7,9H,10H2,1H3,(H,22,23)
InChIKeyARCAMIQXUUDPLT-UHFFFAOYSA-N
XLogP4.40
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate with MolForge

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Related Compounds

methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate
CID 168945468
methyl 6-[[3-bromo-4-cyano-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyridine-3-carboxylate
CID 168945823
methyl 3-[(3-cyano-2-oxochromen-7-yl)oxymethyl]benzoate
CID 66545871
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
methyl 3-bromo-1-fluorosulfanylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 146612396
ethyl 3-[(4-acetyl-3-cyanophenoxy)methyl]benzoate
CID 91863706
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
methyl 3-[[2-chloro-4-(cyanomethyl)phenoxy]methyl]benzoate
CID 170886339
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
methyl 3-[(7-oxophenoxazin-3-yl)oxymethyl]benzoate
CID 176797652
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415
N-(5-cyano-2-pyridinyl)-3-[(4-methoxyphenyl)methoxy]benzamide
CID 90237587

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate (CID 168945975) is methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc(Nc3c(C#N)c(Br)nn3SF)nc2)c1.
What is the InChIKey of methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate?
The InChIKey is ARCAMIQXUUDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN5O3S/c1-27-18(26)12-4-2-3-11(7-12)10-28-13-5-6-15(22-9-13)23-17-14(8-21)16(19)24-25(17)29-20/h2-7,9H,10H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate?
methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate has a molecular weight of 478.30 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(3-bromo-4-cyano-1-fluorosulfanylpyrazol-5-yl)amino]-3-pyridinyl]oxymethyl]benzoate is sourced from PubChem (CID 168945975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).