(2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol

C21H24F3N7O3S — CID 130219236

IUPAC(2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol
SMILESCCO[C@@H](c1cccc(OC(F)(F)F)c1)C(O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C21H24F3N7O3S/c1-2-33-17(13-5-3-6-15(11-13)34-21(22,23)24)18(32)27-20-30-29-19(35-20)26-14-8-10-31(12-14)16-7-4-9-25-28-16/h3-7,9,11,14,17-18,32H,2,8,10,12H2,1H3,(H,26,29)(H,27,30)/t14-,17+,18?/m1/s1
InChIKeyMMSYRXXXBUOOIA-NAVMLSPISA-N
MW511.53 g/mol
LogP3.43
Rot. Bonds10

About (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol

(2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol (PubChem CID 130219236) has the molecular formula C21H24F3N7O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol
PubChem CID130219236
Molecular FormulaC21H24F3N7O3S
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC Name(2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol
SMILESCCO[C@@H](c1cccc(OC(F)(F)F)c1)C(O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1
InChIInChI=1S/C21H24F3N7O3S/c1-2-33-17(13-5-3-6-15(11-13)34-21(22,23)24)18(32)27-20-30-29-19(35-20)26-14-8-10-31(12-14)16-7-4-9-25-28-16/h3-7,9,11,14,17-18,32H,2,8,10,12H2,1H3,(H,26,29)(H,27,30)/t14-,17+,18?/m1/s1
InChIKeyMMSYRXXXBUOOIA-NAVMLSPISA-N
XLogP3.43
TPSA117.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol?
The IUPAC name of (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol (CID 130219236) is (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol.
What is the SMILES notation for (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol?
The canonical SMILES for (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol is CCO[C@@H](c1cccc(OC(F)(F)F)c1)C(O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1.
What is the InChIKey of (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol?
The InChIKey is MMSYRXXXBUOOIA-NAVMLSPISA-N. The full InChI is InChI=1S/C21H24F3N7O3S/c1-2-33-17(13-5-3-6-15(11-13)34-21(22,23)24)18(32)27-20-30-29-19(35-20)26-14-8-10-31(12-14)16-7-4-9-25-28-16/h3-7,9,11,14,17-18,32H,2,8,10,12H2,1H3,(H,26,29)(H,27,30)/t14-,17+,18?/m1/s1.
What are the key properties of (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol?
(2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol has a molecular weight of 511.53 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-1-[[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]amino]-2-[3-(trifluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 130219236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).