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

C22H13F3N4O4 — CID 18685771

IUPAC(1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
SMILESO=C(c1ccccc1)c1ccc2nc(/N=C(/F)OC(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2c1
InChIInChI=1S/C22H13F3N4O4/c23-21(24)33-22(25)27-20-18(13-6-9-16(10-7-13)29(31)32)28-12-15(8-11-17(28)26-20)19(30)14-4-2-1-3-5-14/h1-12,21H/b27-22-
InChIKeyGVOAWMMGKXYXHG-QYQHSDTDSA-N
MW454.36 g/mol
LogP5.34
Rot. Bonds6

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

(1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride (PubChem CID 18685771) has the molecular formula C22H13F3N4O4 and a molecular weight of 454.36 g/mol. Its IUPAC name is (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride.

Molecular Properties

Compound Name(1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
PubChem CID18685771
Molecular FormulaC22H13F3N4O4
Molecular Weight454.36 g/mol
Exact Mass454.09
IUPAC Name(1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
SMILESO=C(c1ccccc1)c1ccc2nc(/N=C(/F)OC(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2c1
InChIInChI=1S/C22H13F3N4O4/c23-21(24)33-22(25)27-20-18(13-6-9-16(10-7-13)29(31)32)28-12-15(8-11-17(28)26-20)19(30)14-4-2-1-3-5-14/h1-12,21H/b27-22-
InChIKeyGVOAWMMGKXYXHG-QYQHSDTDSA-N
XLogP5.34
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride
CID 18685765
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
[2-amino-3-(3,4-difluorophenyl)imidazo[1,2-a]pyridin-6-yl]-phenylmethanone
CID 22626654
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967

Frequently Asked Questions

What is the IUPAC name of (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
The IUPAC name of (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride (CID 18685771) is (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride.
What is the SMILES notation for (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
The canonical SMILES for (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride is O=C(c1ccccc1)c1ccc2nc(/N=C(/F)OC(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2c1.
What is the InChIKey of (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
The InChIKey is GVOAWMMGKXYXHG-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H13F3N4O4/c23-21(24)33-22(25)27-20-18(13-6-9-16(10-7-13)29(31)32)28-12-15(8-11-17(28)26-20)19(30)14-4-2-1-3-5-14/h1-12,21H/b27-22-.
What are the key properties of (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride?
(1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride has a molecular weight of 454.36 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[6-benzoyl-3-(4-nitrophenyl)imidazo[1,2-a]pyridin-2-yl]-1-(difluoromethoxy)methanimidoyl fluoride is sourced from PubChem (CID 18685771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).