propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

C27H33ClFN5O6S — CID 24999250

IUPACpropyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C27H33ClFN5O6S/c1-3-15-40-27(37)21-16-22(28)25(30-23(21)17-34-12-4-5-24(34)35)33-13-10-18(11-14-33)26(36)31-41(38,39)32(2)20-8-6-19(29)7-9-20/h6-9,16,18H,3-5,10-15,17H2,1-2H3,(H,31,36)
InChIKeyJRLZRQRLGXCIOW-UHFFFAOYSA-N
MW610.11 g/mol
LogP3.28
Rot. Bonds10

About propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 24999250) has the molecular formula C27H33ClFN5O6S and a molecular weight of 610.11 g/mol. Its IUPAC name is propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID24999250
Molecular FormulaC27H33ClFN5O6S
Molecular Weight610.11 g/mol
Exact Mass609.18
IUPAC Namepropyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C27H33ClFN5O6S/c1-3-15-40-27(37)21-16-22(28)25(30-23(21)17-34-12-4-5-24(34)35)33-13-10-18(11-14-33)26(36)31-41(38,39)32(2)20-8-6-19(29)7-9-20/h6-9,16,18H,3-5,10-15,17H2,1-2H3,(H,31,36)
InChIKeyJRLZRQRLGXCIOW-UHFFFAOYSA-N
XLogP3.28
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.11
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 24999250) is propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is JRLZRQRLGXCIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O6S/c1-3-15-40-27(37)21-16-22(28)25(30-23(21)17-34-12-4-5-24(34)35)33-13-10-18(11-14-33)26(36)31-41(38,39)32(2)20-8-6-19(29)7-9-20/h6-9,16,18H,3-5,10-15,17H2,1-2H3,(H,31,36).
What are the key properties of propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 610.11 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 24999250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).