3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde

C20H15F4N3O2S — CID 155143331

IUPAC3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3cnc(N4CCCC4)c(C(F)(F)F)c3)s2)cc(F)c1O
InChIInChI=1S/C20H15F4N3O2S/c21-15-7-11(5-13(10-28)17(15)29)16-9-26-19(30-16)12-6-14(20(22,23)24)18(25-8-12)27-3-1-2-4-27/h5-10,29H,1-4H2
InChIKeyMXNUKRVZXHYDNS-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.15
Rot. Bonds4

About 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde

3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde (PubChem CID 155143331) has the molecular formula C20H15F4N3O2S and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde
PubChem CID155143331
Molecular FormulaC20H15F4N3O2S
Molecular Weight437.42 g/mol
Exact Mass437.08
IUPAC Name3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde
SMILESO=Cc1cc(-c2cnc(-c3cnc(N4CCCC4)c(C(F)(F)F)c3)s2)cc(F)c1O
InChIInChI=1S/C20H15F4N3O2S/c21-15-7-11(5-13(10-28)17(15)29)16-9-26-19(30-16)12-6-14(20(22,23)24)18(25-8-12)27-3-1-2-4-27/h5-10,29H,1-4H2
InChIKeyMXNUKRVZXHYDNS-UHFFFAOYSA-N
XLogP5.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde?
The IUPAC name of 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde (CID 155143331) is 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde.
What is the SMILES notation for 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde?
The canonical SMILES for 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde is O=Cc1cc(-c2cnc(-c3cnc(N4CCCC4)c(C(F)(F)F)c3)s2)cc(F)c1O.
What is the InChIKey of 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde?
The InChIKey is MXNUKRVZXHYDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O2S/c21-15-7-11(5-13(10-28)17(15)29)16-9-26-19(30-16)12-6-14(20(22,23)24)18(25-8-12)27-3-1-2-4-27/h5-10,29H,1-4H2.
What are the key properties of 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde?
3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde has a molecular weight of 437.42 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-5-[2-[6-pyrrolidin-1-yl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]benzaldehyde is sourced from PubChem (CID 155143331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).