[3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate

C37H31Cl2F2N5O9S — CID 130223916

IUPAC[3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2cc(Cl)c(C(=O)OCC(C)COc3cc(F)cc(-c4cc(Cl)c(C(=O)NS(=O)(=O)c5cccc([N+](=O)[O-])n5)cn4)c3)cn2)c1
InChIInChI=1S/C37H31Cl2F2N5O9S/c1-20(2)17-53-26-9-22(7-24(40)11-26)33-14-31(39)29(16-43-33)37(48)55-19-21(3)18-54-27-10-23(8-25(41)12-27)32-13-30(38)28(15-42-32)36(47)45-56(51,52)35-6-4-5-34(44-35)46(49)50/h4-16,20-21H,17-19H2,1-3H3,(H,45,47)
InChIKeyVXNVUGPCPPWOHY-UHFFFAOYSA-N
MW830.65 g/mol
LogP7.72
Rot. Bonds15

About [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate

[3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate (PubChem CID 130223916) has the molecular formula C37H31Cl2F2N5O9S and a molecular weight of 830.65 g/mol. Its IUPAC name is [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
PubChem CID130223916
Molecular FormulaC37H31Cl2F2N5O9S
Molecular Weight830.65 g/mol
Exact Mass829.12
IUPAC Name[3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
SMILESCC(C)COc1cc(F)cc(-c2cc(Cl)c(C(=O)OCC(C)COc3cc(F)cc(-c4cc(Cl)c(C(=O)NS(=O)(=O)c5cccc([N+](=O)[O-])n5)cn4)c3)cn2)c1
InChIInChI=1S/C37H31Cl2F2N5O9S/c1-20(2)17-53-26-9-22(7-24(40)11-26)33-14-31(39)29(16-43-33)37(48)55-19-21(3)18-54-27-10-23(8-25(41)12-27)32-13-30(38)28(15-42-32)36(47)45-56(51,52)35-6-4-5-34(44-35)46(49)50/h4-16,20-21H,17-19H2,1-3H3,(H,45,47)
InChIKeyVXNVUGPCPPWOHY-UHFFFAOYSA-N
XLogP7.72
TPSA189.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate (CID 130223916) is [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate is CC(C)COc1cc(F)cc(-c2cc(Cl)c(C(=O)OCC(C)COc3cc(F)cc(-c4cc(Cl)c(C(=O)NS(=O)(=O)c5cccc([N+](=O)[O-])n5)cn4)c3)cn2)c1.
What is the InChIKey of [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is VXNVUGPCPPWOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2F2N5O9S/c1-20(2)17-53-26-9-22(7-24(40)11-26)33-14-31(39)29(16-43-33)37(48)55-19-21(3)18-54-27-10-23(8-25(41)12-27)32-13-30(38)28(15-42-32)36(47)45-56(51,52)35-6-4-5-34(44-35)46(49)50/h4-16,20-21H,17-19H2,1-3H3,(H,45,47).
What are the key properties of [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate?
[3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 830.65 g/mol, XLogP of 7.72, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-chloro-5-[(6-nitro-2-pyridinyl)sulfonylcarbamoyl]-2-pyridinyl]-5-fluorophenoxy]-2-methylpropyl] 4-chloro-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 130223916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).