N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide

C23H31F3N4O2 — CID 153398011

IUPACN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide
SMILESCCCCCN1C(C#CC2CCNCC2)CC1C(=O)Nc1cc(F)c(=O)n(CC(F)F)c1
InChIInChI=1S/C23H31F3N4O2/c1-2-3-4-11-30-18(6-5-16-7-9-27-10-8-16)13-20(30)22(31)28-17-12-19(24)23(32)29(14-17)15-21(25)26/h12,14,16,18,20-21,27H,2-4,7-11,13,15H2,1H3,(H,28,31)
InChIKeyNXOSYZVJWLEXSG-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.83
Rot. Bonds8

About N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide

N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide (PubChem CID 153398011) has the molecular formula C23H31F3N4O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide
PubChem CID153398011
Molecular FormulaC23H31F3N4O2
Molecular Weight452.52 g/mol
Exact Mass452.24
IUPAC NameN-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide
SMILESCCCCCN1C(C#CC2CCNCC2)CC1C(=O)Nc1cc(F)c(=O)n(CC(F)F)c1
InChIInChI=1S/C23H31F3N4O2/c1-2-3-4-11-30-18(6-5-16-7-9-27-10-8-16)13-20(30)22(31)28-17-12-19(24)23(32)29(14-17)15-21(25)26/h12,14,16,18,20-21,27H,2-4,7-11,13,15H2,1H3,(H,28,31)
InChIKeyNXOSYZVJWLEXSG-UHFFFAOYSA-N
XLogP2.83
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(1-ethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)piperidine-2-carboxamide
CID 146323243
N-[2-(4-methylpiperidin-1-yl)propyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 47082080
N-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 52507071
N-[(2R)-2-(4-methylpiperidin-1-yl)propyl]-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 52507073
1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-N-pentylpiperidine-4-carboxamide
CID 55718062
N-(2-oxo-1H-pyridin-3-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110727141
1-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-N-propylpiperidine-4-carboxamide
CID 134051044
N-(1-methyl-2-oxo-3-pyridinyl)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 146083921
N-[1-ethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166417099
N-(2-aminoethyl)-3-methyl-2-[5-(4-methylpiperidin-1-yl)-2-oxo-1-pyridinyl]butanamide
CID 82031741

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide?
The IUPAC name of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide (CID 153398011) is N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide.
What is the SMILES notation for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide?
The canonical SMILES for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide is CCCCCN1C(C#CC2CCNCC2)CC1C(=O)Nc1cc(F)c(=O)n(CC(F)F)c1.
What is the InChIKey of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide?
The InChIKey is NXOSYZVJWLEXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O2/c1-2-3-4-11-30-18(6-5-16-7-9-27-10-8-16)13-20(30)22(31)28-17-12-19(24)23(32)29(14-17)15-21(25)26/h12,14,16,18,20-21,27H,2-4,7-11,13,15H2,1H3,(H,28,31).
What are the key properties of N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide?
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-1-pentyl-4-(2-piperidin-4-ylethynyl)azetidine-2-carboxamide is sourced from PubChem (CID 153398011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).