2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine

C22H18FN3S — CID 87782896

IUPAC2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine
SMILESC#Cc1ccsc1-c1nc2cc(C)cc(C)n2c1NCc1ccc(F)cc1
InChIInChI=1S/C22H18FN3S/c1-4-17-9-10-27-21(17)20-22(24-13-16-5-7-18(23)8-6-16)26-15(3)11-14(2)12-19(26)25-20/h1,5-12,24H,13H2,2-3H3
InChIKeyMZRVJFICLJNYGR-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.41
Rot. Bonds4

About 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine

2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine (PubChem CID 87782896) has the molecular formula C22H18FN3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine.

Molecular Properties

Compound Name2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine
PubChem CID87782896
Molecular FormulaC22H18FN3S
Molecular Weight375.47 g/mol
Exact Mass375.12
IUPAC Name2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine
SMILESC#Cc1ccsc1-c1nc2cc(C)cc(C)n2c1NCc1ccc(F)cc1
InChIInChI=1S/C22H18FN3S/c1-4-17-9-10-27-21(17)20-22(24-13-16-5-7-18(23)8-6-16)26-15(3)11-14(2)12-19(26)25-20/h1,5-12,24H,13H2,2-3H3
InChIKeyMZRVJFICLJNYGR-UHFFFAOYSA-N
XLogP5.41
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine?
The IUPAC name of 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine (CID 87782896) is 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine.
What is the SMILES notation for 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine?
The canonical SMILES for 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine is C#Cc1ccsc1-c1nc2cc(C)cc(C)n2c1NCc1ccc(F)cc1.
What is the InChIKey of 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine?
The InChIKey is MZRVJFICLJNYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3S/c1-4-17-9-10-27-21(17)20-22(24-13-16-5-7-18(23)8-6-16)26-15(3)11-14(2)12-19(26)25-20/h1,5-12,24H,13H2,2-3H3.
What are the key properties of 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine?
2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine has a molecular weight of 375.47 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylthiophen-2-yl)-N-[(4-fluorophenyl)methyl]-5,7-dimethylimidazo[1,2-a]pyridin-3-amine is sourced from PubChem (CID 87782896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).