4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C24H23ClF2N6O2S — CID 118377969

IUPAC4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCSc1ncc(/C(C)=N/Oc2ccnc(Cl)c2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C24H23ClF2N6O2S/c1-14(32-35-16-6-9-28-20(25)12-16)17-13-29-23(36-2)30-21(17)15-7-10-33(11-8-15)24(34)31-22-18(26)4-3-5-19(22)27/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,31,34)/b32-14+
InChIKeyKFQZUZQLBJZCGF-HIWRWHBISA-N
MW533.00 g/mol
LogP5.74
Rot. Bonds6

About 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118377969) has the molecular formula C24H23ClF2N6O2S and a molecular weight of 533.00 g/mol. Its IUPAC name is 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118377969
Molecular FormulaC24H23ClF2N6O2S
Molecular Weight533.00 g/mol
Exact Mass532.13
IUPAC Name4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCSc1ncc(/C(C)=N/Oc2ccnc(Cl)c2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1
InChIInChI=1S/C24H23ClF2N6O2S/c1-14(32-35-16-6-9-28-20(25)12-16)17-13-29-23(36-2)30-21(17)15-7-10-33(11-8-15)24(34)31-22-18(26)4-3-5-19(22)27/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,31,34)/b32-14+
InChIKeyKFQZUZQLBJZCGF-HIWRWHBISA-N
XLogP5.74
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118377969) is 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CSc1ncc(/C(C)=N/Oc2ccnc(Cl)c2)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1.
What is the InChIKey of 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is KFQZUZQLBJZCGF-HIWRWHBISA-N. The full InChI is InChI=1S/C24H23ClF2N6O2S/c1-14(32-35-16-6-9-28-20(25)12-16)17-13-29-23(36-2)30-21(17)15-7-10-33(11-8-15)24(34)31-22-18(26)4-3-5-19(22)27/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,31,34)/b32-14+.
What are the key properties of 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 533.00 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfanylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118377969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).