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

C18H19F2N5OS2 — CID 171489029

IUPAC(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
SMILESN/C=C(\C=S)N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3F)N2)C1=O
InChIInChI=1S/C18H19F2N5OS2/c19-10-3-5-24(8-10)14-2-1-12(16(20)23-14)17-22-13-4-6-25(11(7-21)9-27)18(26)15(13)28-17/h1-2,7,9-10,17,22H,3-6,8,21H2/b11-7+
InChIKeyMCHNNVYDPACJSR-YRNVUSSQSA-N
MW423.51 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[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]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial (PubChem CID 171489029) has the molecular formula C18H19F2N5OS2 and a molecular weight of 423.51 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[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]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
PubChem CID171489029
Molecular FormulaC18H19F2N5OS2
Molecular Weight423.51 g/mol
Exact Mass423.10
IUPAC Name(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
SMILESN/C=C(\C=S)N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3F)N2)C1=O
InChIInChI=1S/C18H19F2N5OS2/c19-10-3-5-24(8-10)14-2-1-12(16(20)23-14)17-22-13-4-6-25(11(7-21)9-27)18(26)15(13)28-17/h1-2,7,9-10,17,22H,3-6,8,21H2/b11-7+
InChIKeyMCHNNVYDPACJSR-YRNVUSSQSA-N
XLogP2.35
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
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'}

Analyze (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial with MolForge

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Related Compounds

N-[(S)-1-[5-(trifluoromethyl)-2-pyridyl]-3-pyrrolidinyl](cyclopentylthio)acetamide
CID 99874819
5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydro-1H-pyridin-6-one
CID 166475100
5-(3-amino-2-fluorophenyl)-1-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475103
2-[2-[6-(3-Fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]benzonitrile
CID 166475112
5-(3-Amino-4-fluorophenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475193
1-(3-Amino-2-fluorophenyl)-5-[[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]methylsulfanyl]-4-(methylamino)-2,3-dihydropyridin-6-one
CID 166475226
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475236
5-[(1E,4Z,7Z)-4-amino-5-fluorocycloocta-1,4,7-trien-1-yl]-2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475243
(2E,4E)-2-(aminomethyl)-5-[2-[6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]hepta-2,4,6-trienenitrile
CID 166475255
5-(3-Amino-4-fluorophenyl)-2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 166475276
(1Z,3E)-2-fluoro-3-[(E)-[2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazol-4-ylidene]methyl]-N,5-dimethylhexa-1,3-dien-1-amine
CID 167073656
2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4,9-dimethylidene-6,7-dihydro-5H-1,3,7-thiadiazonin-8-one
CID 169560432

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[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]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial (CID 171489029) is (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[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]-4-oxo-1,2,6,7-tetrahydro-[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]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial is N/C=C(\C=S)N1CCC2=C(SC(c3ccc(N4CCC(F)C4)nc3F)N2)C1=O.
What is the InChIKey of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial?
The InChIKey is MCHNNVYDPACJSR-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H19F2N5OS2/c19-10-3-5-24(8-10)14-2-1-12(16(20)23-14)17-22-13-4-6-25(11(7-21)9-27)18(26)15(13)28-17/h1-2,7,9-10,17,22H,3-6,8,21H2/b11-7+.
What are the key properties of (E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[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]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial has a molecular weight of 423.51 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 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]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial is sourced from PubChem (CID 171489029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).