5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H15F3N4O4S — CID 177380029

IUPAC5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC(F)F)N3)S(=O)(=O)N1
InChIInChI=1S/C13H15F3N4O4S/c14-9(15)1-2-17-10-3-6-7(18-10)4-8(21)13(12(6)16)20-5-11(22)19-25(20,23)24/h4,9-10,17-18,21H,1-3,5H2,(H,19,22)/t10-/m1/s1
InChIKeyVTRFCUCEJIBDSE-SNVBAGLBSA-N
MW380.35 g/mol
LogP0.25
Rot. Bonds5

About 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 177380029) has the molecular formula C13H15F3N4O4S and a molecular weight of 380.35 g/mol. Its IUPAC name is 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID177380029
Molecular FormulaC13H15F3N4O4S
Molecular Weight380.35 g/mol
Exact Mass380.08
IUPAC Name5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC(F)F)N3)S(=O)(=O)N1
InChIInChI=1S/C13H15F3N4O4S/c14-9(15)1-2-17-10-3-6-7(18-10)4-8(21)13(12(6)16)20-5-11(22)19-25(20,23)24/h4,9-10,17-18,21H,1-3,5H2,(H,19,22)/t10-/m1/s1
InChIKeyVTRFCUCEJIBDSE-SNVBAGLBSA-N
XLogP0.25
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 177380029) is 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC(F)F)N3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VTRFCUCEJIBDSE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F3N4O4S/c14-9(15)1-2-17-10-3-6-7(18-10)4-8(21)13(12(6)16)20-5-11(22)19-25(20,23)24/h4,9-10,17-18,21H,1-3,5H2,(H,19,22)/t10-/m1/s1.
What are the key properties of 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 380.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(3,3-difluoropropylamino)-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 177380029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).