6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine

C17H15FN4O2S — CID 86681552

IUPAC6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1ccccc1-c1nc2cc(CN3CC[C@@H](F)C3)cnc2s1
InChIInChI=1S/C17H15FN4O2S/c18-12-5-6-21(10-12)9-11-7-14-17(19-8-11)25-16(20-14)13-3-1-2-4-15(13)22(23)24/h1-4,7-8,12H,5-6,9-10H2/t12-/m1/s1
InChIKeyGKMCWONDEOHKDY-GFCCVEGCSA-N
MW358.40 g/mol
LogP3.81
Rot. Bonds4

About 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine

6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 86681552) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID86681552
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESO=[N+]([O-])c1ccccc1-c1nc2cc(CN3CC[C@@H](F)C3)cnc2s1
InChIInChI=1S/C17H15FN4O2S/c18-12-5-6-21(10-12)9-11-7-14-17(19-8-11)25-16(20-14)13-3-1-2-4-15(13)22(23)24/h1-4,7-8,12H,5-6,9-10H2/t12-/m1/s1
InChIKeyGKMCWONDEOHKDY-GFCCVEGCSA-N
XLogP3.81
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine (CID 86681552) is 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine is O=[N+]([O-])c1ccccc1-c1nc2cc(CN3CC[C@@H](F)C3)cnc2s1.
What is the InChIKey of 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is GKMCWONDEOHKDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c18-12-5-6-21(10-12)9-11-7-14-17(19-8-11)25-16(20-14)13-3-1-2-4-15(13)22(23)24/h1-4,7-8,12H,5-6,9-10H2/t12-/m1/s1.
What are the key properties of 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine?
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 358.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(2-nitrophenyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 86681552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).