3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine

C24H19F3N5O+ — CID 143594432

IUPAC3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine
SMILESCOc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)C=[N+]=C43)c2)c1F
InChIInChI=1S/C24H19F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-13H,14H2,1H3,(H2,28,31)/q+1
InChIKeySXUUJDUWBAQWGC-UHFFFAOYSA-N
MW450.44 g/mol
LogP2.96
Rot. Bonds4

About 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine

3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine (PubChem CID 143594432) has the molecular formula C24H19F3N5O+ and a molecular weight of 450.44 g/mol. Its IUPAC name is 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine.

Molecular Properties

Compound Name3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine
PubChem CID143594432
Molecular FormulaC24H19F3N5O+
Molecular Weight450.44 g/mol
Exact Mass450.15
IUPAC Name3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine
SMILESCOc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)C=[N+]=C43)c2)c1F
InChIInChI=1S/C24H19F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-13H,14H2,1H3,(H2,28,31)/q+1
InChIKeySXUUJDUWBAQWGC-UHFFFAOYSA-N
XLogP2.96
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine?
The IUPAC name of 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine (CID 143594432) is 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine.
What is the SMILES notation for 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine?
The canonical SMILES for 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine is COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)C=[N+]=C43)c2)c1F.
What is the InChIKey of 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine?
The InChIKey is SXUUJDUWBAQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-13H,14H2,1H3,(H2,28,31)/q+1.
What are the key properties of 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine?
3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine has a molecular weight of 450.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-4H-imidazo[1,5-a]pyrimidin-1-ium-6-amine is sourced from PubChem (CID 143594432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).