(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol

C19H20ClFN4O3S — CID 46928281

IUPAC(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cn1
InChIInChI=1S/C19H20ClFN4O3S/c1-10(2)28-17-4-3-11(7-23-17)18-24-25-19(29-18)13-5-15(21)16(6-14(13)20)27-9-12(22)8-26/h3-7,10,12,26H,8-9,22H2,1-2H3/t12-/m1/s1
InChIKeyJCJAXOKSDHVFHA-GFCCVEGCSA-N
MW438.91 g/mol
LogP3.55
Rot. Bonds8

About (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol

(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol (PubChem CID 46928281) has the molecular formula C19H20ClFN4O3S and a molecular weight of 438.91 g/mol. Its IUPAC name is (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
PubChem CID46928281
Molecular FormulaC19H20ClFN4O3S
Molecular Weight438.91 g/mol
Exact Mass438.09
IUPAC Name(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol
SMILESCC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cn1
InChIInChI=1S/C19H20ClFN4O3S/c1-10(2)28-17-4-3-11(7-23-17)18-24-25-19(29-18)13-5-15(21)16(6-14(13)20)27-9-12(22)8-26/h3-7,10,12,26H,8-9,22H2,1-2H3/t12-/m1/s1
InChIKeyJCJAXOKSDHVFHA-GFCCVEGCSA-N
XLogP3.55
TPSA103.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol?
The IUPAC name of (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol (CID 46928281) is (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)s2)cn1.
What is the InChIKey of (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol?
The InChIKey is JCJAXOKSDHVFHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClFN4O3S/c1-10(2)28-17-4-3-11(7-23-17)18-24-25-19(29-18)13-5-15(21)16(6-14(13)20)27-9-12(22)8-26/h3-7,10,12,26H,8-9,22H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol?
(2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol has a molecular weight of 438.91 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[5-chloro-2-fluoro-4-[5-(6-propan-2-yloxy-3-pyridinyl)-1,3,4-thiadiazol-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 46928281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).