(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one

C22H14F5N3O2 — CID 148658931

IUPAC(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc2nccn2c1
InChIInChI=1S/C22H14F5N3O2/c23-16-2-1-7-29-21(16)15(13-3-5-19(17(24)10-13)32-22(25,26)27)11-18(31)14-4-6-20-28-8-9-30(20)12-14/h1-10,12,15H,11H2/t15-/m0/s1
InChIKeyNNJWVPWLSPHYAZ-HNNXBMFYSA-N
MW447.36 g/mol
LogP5.31
Rot. Bonds6

About (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (PubChem CID 148658931) has the molecular formula C22H14F5N3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
PubChem CID148658931
Molecular FormulaC22H14F5N3O2
Molecular Weight447.36 g/mol
Exact Mass447.10
IUPAC Name(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
SMILESO=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc2nccn2c1
InChIInChI=1S/C22H14F5N3O2/c23-16-2-1-7-29-21(16)15(13-3-5-19(17(24)10-13)32-22(25,26)27)11-18(31)14-4-6-20-28-8-9-30(20)12-14/h1-10,12,15H,11H2/t15-/m0/s1
InChIKeyNNJWVPWLSPHYAZ-HNNXBMFYSA-N
XLogP5.31
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (CID 148658931) is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.
What is the SMILES notation for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc2nccn2c1.
What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The InChIKey is NNJWVPWLSPHYAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H14F5N3O2/c23-16-2-1-7-29-21(16)15(13-3-5-19(17(24)10-13)32-22(25,26)27)11-18(31)14-4-6-20-28-8-9-30(20)12-14/h1-10,12,15H,11H2/t15-/m0/s1.
What are the key properties of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one has a molecular weight of 447.36 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is sourced from PubChem (CID 148658931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).