(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial

C19H21F2N5OS2 — CID 171489000

IUPAC(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
SMILESCN1C2=C(SC1c1ccc(N3CCC(F)C3)nc1F)C(=O)N(/C(C=S)=C/N)CC2
InChIInChI=1S/C19H21F2N5OS2/c1-24-14-5-7-26(12(8-22)10-28)18(27)16(14)29-19(24)13-2-3-15(23-17(13)21)25-6-4-11(20)9-25/h2-3,8,10-11,19H,4-7,9,22H2,1H3/b12-8+
InChIKeyWNJMFKJTTZLILD-XYOKQWHBSA-N
MW437.54 g/mol
LogP2.69
Rot. Bonds4

About (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial

(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial (PubChem CID 171489000) has the molecular formula C19H21F2N5OS2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
PubChem CID171489000
Molecular FormulaC19H21F2N5OS2
Molecular Weight437.54 g/mol
Exact Mass437.12
IUPAC Name(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
SMILESCN1C2=C(SC1c1ccc(N3CCC(F)C3)nc1F)C(=O)N(/C(C=S)=C/N)CC2
InChIInChI=1S/C19H21F2N5OS2/c1-24-14-5-7-26(12(8-22)10-28)18(27)16(14)29-19(24)13-2-3-15(23-17(13)21)25-6-4-11(20)9-25/h2-3,8,10-11,19H,4-7,9,22H2,1H3/b12-8+
InChIKeyWNJMFKJTTZLILD-XYOKQWHBSA-N
XLogP2.69
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial?
The IUPAC name of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial (CID 171489000) is (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial.
What is the SMILES notation for (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial?
The canonical SMILES for (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial is CN1C2=C(SC1c1ccc(N3CCC(F)C3)nc1F)C(=O)N(/C(C=S)=C/N)CC2.
What is the InChIKey of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial?
The InChIKey is WNJMFKJTTZLILD-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H21F2N5OS2/c1-24-14-5-7-26(12(8-22)10-28)18(27)16(14)29-19(24)13-2-3-15(23-17(13)21)25-6-4-11(20)9-25/h2-3,8,10-11,19H,4-7,9,22H2,1H3/b12-8+.
What are the key properties of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial?
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial has a molecular weight of 437.54 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial is sourced from PubChem (CID 171489000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).