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

C14H17F3N4O5S — CID 168884388

IUPAC5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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](CNCC(O)C(F)F)N3)S(=O)(=O)N1
InChIInChI=1S/C14H17F3N4O5S/c15-12-7-1-6(3-18-4-10(23)14(16)17)19-8(7)2-9(22)13(12)21-5-11(24)20-27(21,25)26/h2,6,10,14,18-19,22-23H,1,3-5H2,(H,20,24)/t6-,10?/m1/s1
InChIKeyQJTHZMZKNLPCSY-ZMMDDIOLSA-N
MW410.37 g/mol
LogP-0.74
Rot. Bonds6

About 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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-difluoro-2-hydroxypropyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168884388) has the molecular formula C14H17F3N4O5S and a molecular weight of 410.37 g/mol. Its IUPAC name is 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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-difluoro-2-hydroxypropyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168884388
Molecular FormulaC14H17F3N4O5S
Molecular Weight410.37 g/mol
Exact Mass410.09
IUPAC Name5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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](CNCC(O)C(F)F)N3)S(=O)(=O)N1
InChIInChI=1S/C14H17F3N4O5S/c15-12-7-1-6(3-18-4-10(23)14(16)17)19-8(7)2-9(22)13(12)21-5-11(24)20-27(21,25)26/h2,6,10,14,18-19,22-23H,1,3-5H2,(H,20,24)/t6-,10?/m1/s1
InChIKeyQJTHZMZKNLPCSY-ZMMDDIOLSA-N
XLogP-0.74
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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-difluoro-2-hydroxypropyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168884388) is 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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-difluoro-2-hydroxypropyl)amino]methyl]-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-difluoro-2-hydroxypropyl)amino]methyl]-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](CNCC(O)C(F)F)N3)S(=O)(=O)N1.
What is the InChIKey of 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-indol-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QJTHZMZKNLPCSY-ZMMDDIOLSA-N. The full InChI is InChI=1S/C14H17F3N4O5S/c15-12-7-1-6(3-18-4-10(23)14(16)17)19-8(7)2-9(22)13(12)21-5-11(24)20-27(21,25)26/h2,6,10,14,18-19,22-23H,1,3-5H2,(H,20,24)/t6-,10?/m1/s1.
What are the key properties of 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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-difluoro-2-hydroxypropyl)amino]methyl]-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 410.37 g/mol, XLogP of -0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-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 168884388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).