(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride

C22H13ClF3N3O2 — CID 18685782

IUPAC(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
SMILESO=C(c1ccccc1)c1ccc2nc(/N=C(/F)OC(F)F)c(-c3ccc(Cl)cc3)n2c1
InChIInChI=1S/C22H13ClF3N3O2/c23-16-9-6-13(7-10-16)18-20(28-22(26)31-21(24)25)27-17-11-8-15(12-29(17)18)19(30)14-4-2-1-3-5-14/h1-12,21H/b28-22-
InChIKeyOXSNYTOUHNFCKI-SLMZUGIISA-N
MW443.81 g/mol
LogP6.08
Rot. Bonds5

About (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride

(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride (PubChem CID 18685782) has the molecular formula C22H13ClF3N3O2 and a molecular weight of 443.81 g/mol. Its IUPAC name is (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride.

Molecular Properties

Compound Name(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
PubChem CID18685782
Molecular FormulaC22H13ClF3N3O2
Molecular Weight443.81 g/mol
Exact Mass443.06
IUPAC Name(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
SMILESO=C(c1ccccc1)c1ccc2nc(/N=C(/F)OC(F)F)c(-c3ccc(Cl)cc3)n2c1
InChIInChI=1S/C22H13ClF3N3O2/c23-16-9-6-13(7-10-16)18-20(28-22(26)31-21(24)25)27-17-11-8-15(12-29(17)18)19(30)14-4-2-1-3-5-14/h1-12,21H/b28-22-
InChIKeyOXSNYTOUHNFCKI-SLMZUGIISA-N
XLogP6.08
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.81
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-(6-benzoyl-3-naphthalen-2-ylimidazo[1,2-a]pyridin-2-yl)-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685759
(1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685771
(1E)-N-[6-benzoyl-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685765
N-[6-benzoyl-3-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 73456550
[2-amino-3-(3,4-difluorophenyl)imidazo[1,2-a]pyridin-6-yl]-phenylmethanone
CID 22626654
(NE)-N-[[2-amino-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-6-yl]-phenylmethylidene]hydroxylamine
CID 59879950
(2-amino-3-naphthalen-2-ylimidazo[1,2-a]pyridin-6-yl)-phenylmethanone
CID 22626702
[2-amino-3-(3,5-difluorophenyl)imidazo[1,2-a]pyridin-6-yl]-phenylmethanone
CID 22626660
[2-amino-3-(2,5-difluorophenyl)imidazo[1,2-a]pyridin-6-yl]-phenylmethanone
CID 22626644
[2-amino-3-(2,4,5-trifluorophenyl)imidazo[1,2-a]pyridin-6-yl]-phenylmethanone
CID 22626719
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
The IUPAC name of (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride (CID 18685782) is (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride.
What is the SMILES notation for (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
The canonical SMILES for (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride is O=C(c1ccccc1)c1ccc2nc(/N=C(/F)OC(F)F)c(-c3ccc(Cl)cc3)n2c1.
What is the InChIKey of (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
The InChIKey is OXSNYTOUHNFCKI-SLMZUGIISA-N. The full InChI is InChI=1S/C22H13ClF3N3O2/c23-16-9-6-13(7-10-16)18-20(28-22(26)31-21(24)25)27-17-11-8-15(12-29(17)18)19(30)14-4-2-1-3-5-14/h1-12,21H/b28-22-.
What are the key properties of (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
(1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride has a molecular weight of 443.81 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[6-benzoyl-3-(4-chlorophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride is sourced from PubChem (CID 18685782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).