tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H34BrFN6O6 — CID 123489265

IUPACtert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)NCc1cc(C#N)n(C)n1
InChIInChI=1S/C30H34BrFN6O6/c1-17(23-12-19(32)9-10-22(23)26(39)35-16-20-13-21(14-33)37(8)36-20)42-24-11-18(31)15-34-25(24)38(27(40)43-29(2,3)4)28(41)44-30(5,6)7/h9-13,15,17H,16H2,1-8H3,(H,35,39)
InChIKeyKHTDMSRIJURSHJ-UHFFFAOYSA-N
MW673.54 g/mol
LogP6.33
Rot. Bonds7

About tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 123489265) has the molecular formula C30H34BrFN6O6 and a molecular weight of 673.54 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID123489265
Molecular FormulaC30H34BrFN6O6
Molecular Weight673.54 g/mol
Exact Mass672.17
IUPAC Nametert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)NCc1cc(C#N)n(C)n1
InChIInChI=1S/C30H34BrFN6O6/c1-17(23-12-19(32)9-10-22(23)26(39)35-16-20-13-21(14-33)37(8)36-20)42-24-11-18(31)15-34-25(24)38(27(40)43-29(2,3)4)28(41)44-30(5,6)7/h9-13,15,17H,16H2,1-8H3,(H,35,39)
InChIKeyKHTDMSRIJURSHJ-UHFFFAOYSA-N
XLogP6.33
TPSA148.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.54
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 123489265) is tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(Oc1cc(Br)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cc(F)ccc1C(=O)NCc1cc(C#N)n(C)n1.
What is the InChIKey of tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KHTDMSRIJURSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrFN6O6/c1-17(23-12-19(32)9-10-22(23)26(39)35-16-20-13-21(14-33)37(8)36-20)42-24-11-18(31)15-34-25(24)38(27(40)43-29(2,3)4)28(41)44-30(5,6)7/h9-13,15,17H,16H2,1-8H3,(H,35,39).
What are the key properties of tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 673.54 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[1-[2-[(5-cyano-1-methylpyrazol-3-yl)methylcarbamoyl]-5-fluorophenyl]ethoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 123489265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).