5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C19H23F4N3O4S — CID 163726869

IUPAC5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESC=S1(=O)CC(CC(=O)NC)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)C1
InChIInChI=1S/C19H23F4N3O4S/c1-24-15(27)7-17(10-31(2,29)11-17)26-16(28)13-6-14(30-9-19(21,22)23)12(8-25-13)18(20)4-3-5-18/h6,8H,2-5,7,9-11H2,1H3,(H,24,27)(H,26,28)
InChIKeyKWJASGQTIBHUMZ-UHFFFAOYSA-N
MW465.47 g/mol
LogP1.71
Rot. Bonds7

About 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 163726869) has the molecular formula C19H23F4N3O4S and a molecular weight of 465.47 g/mol. Its IUPAC name is 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID163726869
Molecular FormulaC19H23F4N3O4S
Molecular Weight465.47 g/mol
Exact Mass465.13
IUPAC Name5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESC=S1(=O)CC(CC(=O)NC)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)C1
InChIInChI=1S/C19H23F4N3O4S/c1-24-15(27)7-17(10-31(2,29)11-17)26-16(28)13-6-14(30-9-19(21,22)23)12(8-25-13)18(20)4-3-5-18/h6,8H,2-5,7,9-11H2,1H3,(H,24,27)(H,26,28)
InChIKeyKWJASGQTIBHUMZ-UHFFFAOYSA-N
XLogP1.71
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-[5-(1-fluorocyclobutyl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one
CID 158116709
N-[(1R)-1-cyclopropyl-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-5-(3-fluorooxetan-3-yl)-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 141483729
5-cyclopropyl-N-[3-[2-(methylamino)-2-oxoethyl]oxetan-3-yl]-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 90203798
5-(3-fluorooxetan-3-yl)-N-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90203246
N-tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90204122
2-(1-hydroxycyclopentyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111539254
5-(1-fluorocyclobutyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-methylsulfonylpropan-2-yl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxamide
CID 90204321
N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90205070
N-[1-(bromomethyl)cyclohexyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909406
tert-butyl 3-cyclopropyl-3-[[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoate
CID 90203437
4-chloro-N-[(4-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide;ethane
CID 164564570
2-(1-hydroxycyclohexyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111331984

Frequently Asked Questions

What is the IUPAC name of 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 163726869) is 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is C=S1(=O)CC(CC(=O)NC)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)C1.
What is the InChIKey of 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is KWJASGQTIBHUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O4S/c1-24-15(27)7-17(10-31(2,29)11-17)26-16(28)13-6-14(30-9-19(21,22)23)12(8-25-13)18(20)4-3-5-18/h6,8H,2-5,7,9-11H2,1H3,(H,24,27)(H,26,28).
What are the key properties of 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluorocyclobutyl)-N-[3-[2-(methylamino)-2-oxoethyl]-1-methylidene-1-oxothietan-3-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 163726869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).