1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one

C16H23F3N4O2S — CID 178126624

IUPAC1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one
SMILESC=C(F)CCc1cc(N[C@H](C)C(=O)N2CCS2)nc(C)n1.CC(O)(F)F
InChIInChI=1S/C14H19FN4OS.C2H4F2O/c1-9(15)4-5-12-8-13(18-11(3)17-12)16-10(2)14(20)19-6-7-21-19;1-2(3,4)5/h8,10H,1,4-7H2,2-3H3,(H,16,17,18);5H,1H3/t10-;/m1./s1
InChIKeyPRVQHGFURINYAF-HNCPQSOCSA-N
MW392.45 g/mol
LogP3.08
Rot. Bonds6

About 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one

1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one (PubChem CID 178126624) has the molecular formula C16H23F3N4O2S and a molecular weight of 392.45 g/mol. Its IUPAC name is 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one
PubChem CID178126624
Molecular FormulaC16H23F3N4O2S
Molecular Weight392.45 g/mol
Exact Mass392.15
IUPAC Name1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one
SMILESC=C(F)CCc1cc(N[C@H](C)C(=O)N2CCS2)nc(C)n1.CC(O)(F)F
InChIInChI=1S/C14H19FN4OS.C2H4F2O/c1-9(15)4-5-12-8-13(18-11(3)17-12)16-10(2)14(20)19-6-7-21-19;1-2(3,4)5/h8,10H,1,4-7H2,2-3H3,(H,16,17,18);5H,1H3/t10-;/m1./s1
InChIKeyPRVQHGFURINYAF-HNCPQSOCSA-N
XLogP3.08
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[6-(Cyclopentylamino)-2-methylpyrimidin-4-yl]azetidin-1-yl]propan-1-one
CID 110271687
4-[6-(1-Acetylazetidin-2-yl)-2-methylpyrimidin-4-yl]piperazin-2-one
CID 110271803
2-[[4-ethyl-6-[[2-(methylamino)-2-oxoethyl]-propylamino]pyrimidin-2-yl]methyl-propylamino]-N-methylacetamide
CID 71850300
(2S)-N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide
CID 95126128
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol
CID 178126765
1-(Azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol
CID 178126787
(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
CID 178126812
(2R)-1-(azetidin-1-yl)-2-[[6-(1-methylcyclopropyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126974
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;ethene;trifluoromethanol
CID 178127059

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one?
The IUPAC name of 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one (CID 178126624) is 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one.
What is the SMILES notation for 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one?
The canonical SMILES for 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one is C=C(F)CCc1cc(N[C@H](C)C(=O)N2CCS2)nc(C)n1.CC(O)(F)F.
What is the InChIKey of 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one?
The InChIKey is PRVQHGFURINYAF-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H19FN4OS.C2H4F2O/c1-9(15)4-5-12-8-13(18-11(3)17-12)16-10(2)14(20)19-6-7-21-19;1-2(3,4)5/h8,10H,1,4-7H2,2-3H3,(H,16,17,18);5H,1H3/t10-;/m1./s1.
What are the key properties of 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one?
1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one has a molecular weight of 392.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one is sourced from PubChem (CID 178126624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).