3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C19H11BrF5N3O2 — CID 138532075

IUPAC3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CC(F)(F)C1
InChIInChI=1S/C19H11BrF5N3O2/c20-13-14(19(23,24)25)26-15-12(2-1-7-28(15)17(13)30)10-3-5-11(6-4-10)16(29)27-8-18(21,22)9-27/h1-7H,8-9H2
InChIKeyHQZQGJJERPPZHR-UHFFFAOYSA-N
MW488.21 g/mol
LogP4.23
Rot. Bonds2

About 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 138532075) has the molecular formula C19H11BrF5N3O2 and a molecular weight of 488.21 g/mol. Its IUPAC name is 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID138532075
Molecular FormulaC19H11BrF5N3O2
Molecular Weight488.21 g/mol
Exact Mass487.00
IUPAC Name3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CC(F)(F)C1
InChIInChI=1S/C19H11BrF5N3O2/c20-13-14(19(23,24)25)26-15-12(2-1-7-28(15)17(13)30)10-3-5-11(6-4-10)16(29)27-8-18(21,22)9-27/h1-7H,8-9H2
InChIKeyHQZQGJJERPPZHR-UHFFFAOYSA-N
XLogP4.23
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 138532075) is 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is O=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CC(F)(F)C1.
What is the InChIKey of 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HQZQGJJERPPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF5N3O2/c20-13-14(19(23,24)25)26-15-12(2-1-7-28(15)17(13)30)10-3-5-11(6-4-10)16(29)27-8-18(21,22)9-27/h1-7H,8-9H2.
What are the key properties of 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 488.21 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138532075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).