N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C23H25F3N4O3S — CID 142566448

IUPACN-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2CC(F)F)C(=O)NCC1
InChIInChI=1S/C23H25F3N4O3S/c1-32-9-10-33-19-13-27-7-5-14(19)12-29-18-6-8-28-22(31)21(18)23(34)30-17-4-2-3-16(24)15(17)11-20(25)26/h2-5,7,13,20,29H,6,8-12H2,1H3,(H,28,31)(H,30,34)
InChIKeyCVUBWSJXKZJAMZ-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.36
Rot. Bonds11

About N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566448) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
PubChem CID142566448
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC NameN-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
SMILESCOCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2CC(F)F)C(=O)NCC1
InChIInChI=1S/C23H25F3N4O3S/c1-32-9-10-33-19-13-27-7-5-14(19)12-29-18-6-8-28-22(31)21(18)23(34)30-17-4-2-3-16(24)15(17)11-20(25)26/h2-5,7,13,20,29H,6,8-12H2,1H3,(H,28,31)(H,30,34)
InChIKeyCVUBWSJXKZJAMZ-UHFFFAOYSA-N
XLogP3.36
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The IUPAC name of N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 142566448) is N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.
What is the SMILES notation for N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The canonical SMILES for N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COCCOc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2CC(F)F)C(=O)NCC1.
What is the InChIKey of N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
The InChIKey is CVUBWSJXKZJAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-32-9-10-33-19-13-27-7-5-14(19)12-29-18-6-8-28-22(31)21(18)23(34)30-17-4-2-3-16(24)15(17)11-20(25)26/h2-5,7,13,20,29H,6,8-12H2,1H3,(H,28,31)(H,30,34).
What are the key properties of N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?
N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 494.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethyl)-3-fluorophenyl]-4-[[3-(2-methoxyethoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).