1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one

C25H17ClFN5O2S — CID 58326879

IUPAC1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one
SMILESO=C(CCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccc(F)nc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C25H17ClFN5O2S/c26-23-10-9-22(35-23)21(33)8-5-17-15-32(30-29-17)20-7-6-18(31-12-2-1-3-25(31)34)13-19(20)16-4-11-24(27)28-14-16/h1-4,6-7,9-15H,5,8H2
InChIKeyYYDHAFBQRSXMBW-UHFFFAOYSA-N
MW505.96 g/mol
LogP5.15
Rot. Bonds7

About 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one

1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one (PubChem CID 58326879) has the molecular formula C25H17ClFN5O2S and a molecular weight of 505.96 g/mol. Its IUPAC name is 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one
PubChem CID58326879
Molecular FormulaC25H17ClFN5O2S
Molecular Weight505.96 g/mol
Exact Mass505.08
IUPAC Name1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one
SMILESO=C(CCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccc(F)nc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C25H17ClFN5O2S/c26-23-10-9-22(35-23)21(33)8-5-17-15-32(30-29-17)20-7-6-18(31-12-2-1-3-25(31)34)13-19(20)16-4-11-24(27)28-14-16/h1-4,6-7,9-15H,5,8H2
InChIKeyYYDHAFBQRSXMBW-UHFFFAOYSA-N
XLogP5.15
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one?
The IUPAC name of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one (CID 58326879) is 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one is O=C(CCc1cn(-c2ccc(-n3ccccc3=O)cc2-c2ccc(F)nc2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one?
The InChIKey is YYDHAFBQRSXMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN5O2S/c26-23-10-9-22(35-23)21(33)8-5-17-15-32(30-29-17)20-7-6-18(31-12-2-1-3-25(31)34)13-19(20)16-4-11-24(27)28-14-16/h1-4,6-7,9-15H,5,8H2.
What are the key properties of 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one?
1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one has a molecular weight of 505.96 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]triazol-1-yl]-3-(6-fluoro-3-pyridinyl)phenyl]pyridin-2-one is sourced from PubChem (CID 58326879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).