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

C26H31ClFN5O6S — CID 24999247

IUPACethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C26H31ClFN5O6S/c1-3-39-26(36)20-15-21(27)24(29-22(20)16-33-12-4-5-23(33)34)32-13-10-17(11-14-32)25(35)30-40(37,38)31(2)19-8-6-18(28)7-9-19/h6-9,15,17H,3-5,10-14,16H2,1-2H3,(H,30,35)
InChIKeyMNCBBSDAZAYRRN-UHFFFAOYSA-N
MW596.08 g/mol
LogP2.89
Rot. Bonds9

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

ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 24999247) has the molecular formula C26H31ClFN5O6S and a molecular weight of 596.08 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID24999247
Molecular FormulaC26H31ClFN5O6S
Molecular Weight596.08 g/mol
Exact Mass595.17
IUPAC Nameethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C26H31ClFN5O6S/c1-3-39-26(36)20-15-21(27)24(29-22(20)16-33-12-4-5-23(33)34)32-13-10-17(11-14-32)25(35)30-40(37,38)31(2)19-8-6-18(28)7-9-19/h6-9,15,17H,3-5,10-14,16H2,1-2H3,(H,30,35)
InChIKeyMNCBBSDAZAYRRN-UHFFFAOYSA-N
XLogP2.89
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.08
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (CID 24999247) is ethyl 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 ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)N(C)c3ccc(F)cc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is MNCBBSDAZAYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O6S/c1-3-39-26(36)20-15-21(27)24(29-22(20)16-33-12-4-5-23(33)34)32-13-10-17(11-14-32)25(35)30-40(37,38)31(2)19-8-6-18(28)7-9-19/h6-9,15,17H,3-5,10-14,16H2,1-2H3,(H,30,35).
What are the key properties of ethyl 5-chloro-6-[4-[[(4-fluorophenyl)-methylsulfamoyl]carbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
ethyl 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 596.08 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 24999247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).