4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C24H23ClF2N6O4S — CID 90099755

IUPAC4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)c1ncc(CC=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C24H23ClF2N6O4S/c1-38(35,36)23-29-14-16(5-10-30-37-17-6-9-28-20(25)13-17)21(31-23)15-7-11-33(12-8-15)24(34)32-22-18(26)3-2-4-19(22)27/h2-4,6,9-10,13-15H,5,7-8,11-12H2,1H3,(H,32,34)
InChIKeyAJHHDMIMNOJVIX-UHFFFAOYSA-N
MW565.00 g/mol
LogP4.23
Rot. Bonds7

About 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 90099755) has the molecular formula C24H23ClF2N6O4S and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID90099755
Molecular FormulaC24H23ClF2N6O4S
Molecular Weight565.00 g/mol
Exact Mass564.12
IUPAC Name4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCS(=O)(=O)c1ncc(CC=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C24H23ClF2N6O4S/c1-38(35,36)23-29-14-16(5-10-30-37-17-6-9-28-20(25)13-17)21(31-23)15-7-11-33(12-8-15)24(34)32-22-18(26)3-2-4-19(22)27/h2-4,6,9-10,13-15H,5,7-8,11-12H2,1H3,(H,32,34)
InChIKeyAJHHDMIMNOJVIX-UHFFFAOYSA-N
XLogP4.23
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.00
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 90099755) is 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CS(=O)(=O)c1ncc(CC=NOc2ccnc(Cl)c2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is AJHHDMIMNOJVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O4S/c1-38(35,36)23-29-14-16(5-10-30-37-17-6-9-28-20(25)13-17)21(31-23)15-7-11-33(12-8-15)24(34)32-22-18(26)3-2-4-19(22)27/h2-4,6,9-10,13-15H,5,7-8,11-12H2,1H3,(H,32,34).
What are the key properties of 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 565.00 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(2-chloro-4-pyridinyl)oxyimino]ethyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 90099755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).