2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C21H17ClFN3O2 — CID 118227209

IUPAC2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCC1CCCC2C(=O)N(c3c(F)cc(C#Cc4cccnc4)cc3Cl)C(=O)N12
InChIInChI=1S/C21H17ClFN3O2/c1-13-4-2-6-18-20(27)26(21(28)25(13)18)19-16(22)10-15(11-17(19)23)8-7-14-5-3-9-24-12-14/h3,5,9-13,18H,2,4,6H2,1H3
InChIKeyGQSXSWGWBUWIIS-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.98
Rot. Bonds1

About 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 118227209) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID118227209
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCC1CCCC2C(=O)N(c3c(F)cc(C#Cc4cccnc4)cc3Cl)C(=O)N12
InChIInChI=1S/C21H17ClFN3O2/c1-13-4-2-6-18-20(27)26(21(28)25(13)18)19-16(22)10-15(11-17(19)23)8-7-14-5-3-9-24-12-14/h3,5,9-13,18H,2,4,6H2,1H3
InChIKeyGQSXSWGWBUWIIS-UHFFFAOYSA-N
XLogP3.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 118227209) is 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is CC1CCCC2C(=O)N(c3c(F)cc(C#Cc4cccnc4)cc3Cl)C(=O)N12.
What is the InChIKey of 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is GQSXSWGWBUWIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-13-4-2-6-18-20(27)26(21(28)25(13)18)19-16(22)10-15(11-17(19)23)8-7-14-5-3-9-24-12-14/h3,5,9-13,18H,2,4,6H2,1H3.
What are the key properties of 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 397.84 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-fluoro-4-(2-pyridin-3-ylethynyl)phenyl]-5-methyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 118227209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).