N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C19H20F3N3O3 — CID 90074776

IUPACN-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccn(C3CNC3)c(=O)c2)cc1)C(F)F
InChIInChI=1S/C19H20F3N3O3/c20-8-15(24-19(28)18(21)22)17(27)12-3-1-11(2-4-12)13-5-6-25(16(26)7-13)14-9-23-10-14/h1-7,14-15,17-18,23,27H,8-10H2,(H,24,28)/t15-,17+/m1/s1
InChIKeyJGBWVJCFFXYKGL-WBVHZDCISA-N
MW395.38 g/mol
LogP1.41
Rot. Bonds7

About N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 90074776) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID90074776
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC NameN-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESO=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccn(C3CNC3)c(=O)c2)cc1)C(F)F
InChIInChI=1S/C19H20F3N3O3/c20-8-15(24-19(28)18(21)22)17(27)12-3-1-11(2-4-12)13-5-6-25(16(26)7-13)14-9-23-10-14/h1-7,14-15,17-18,23,27H,8-10H2,(H,24,28)/t15-,17+/m1/s1
InChIKeyJGBWVJCFFXYKGL-WBVHZDCISA-N
XLogP1.41
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 90074776) is N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is O=C(N[C@H](CF)[C@@H](O)c1ccc(-c2ccn(C3CNC3)c(=O)c2)cc1)C(F)F.
What is the InChIKey of N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is JGBWVJCFFXYKGL-WBVHZDCISA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-8-15(24-19(28)18(21)22)17(27)12-3-1-11(2-4-12)13-5-6-25(16(26)7-13)14-9-23-10-14/h1-7,14-15,17-18,23,27H,8-10H2,(H,24,28)/t15-,17+/m1/s1.
What are the key properties of N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 395.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[4-[1-(azetidin-3-yl)-2-oxo-4-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 90074776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).