1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate

C23H19F4N3O5 — CID 144570124

IUPAC1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(=O)NC2CCOc3cccnc32)c1.Fc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H15N3O4.C7H4F4O/c1-22-16(21)10-4-7-17-12(9-10)15(20)19-11-5-8-23-13-3-2-6-18-14(11)13;8-5-3-1-2-4-6(5)12-7(9,10)11/h2-4,6-7,9,11H,5,8H2,1H3,(H,19,20);1-4H
InChIKeyVGMFGRPZGAZKPM-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.24
Rot. Bonds4

About 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate

1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate (PubChem CID 144570124) has the molecular formula C23H19F4N3O5 and a molecular weight of 493.41 g/mol. Its IUPAC name is 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate.

Molecular Properties

Compound Name1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate
PubChem CID144570124
Molecular FormulaC23H19F4N3O5
Molecular Weight493.41 g/mol
Exact Mass493.13
IUPAC Name1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C(=O)NC2CCOc3cccnc32)c1.Fc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H15N3O4.C7H4F4O/c1-22-16(21)10-4-7-17-12(9-10)15(20)19-11-5-8-23-13-3-2-6-18-14(11)13;8-5-3-1-2-4-6(5)12-7(9,10)11/h2-4,6-7,9,11H,5,8H2,1H3,(H,19,20);1-4H
InChIKeyVGMFGRPZGAZKPM-UHFFFAOYSA-N
XLogP4.24
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene
CID 144569902
ethyl 5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)-1H-imidazole-2-carboxylate;1-fluoro-2-(trifluoromethoxy)benzene
CID 144570078
6-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-3-carboxylic acid
CID 144569763
N-[(4R)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]-4-methylbenzamide
CID 144570152
N-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)-5-(methanesulfinamido)pyridine-2-carboxamide
CID 144570083
N-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)quinoxaline-2-carboxamide
CID 144569816
N-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)-4-fluorobenzamide;5-phenylpyrimidine
CID 144570129
5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)-1H-pyrrole-2-carboxylic acid
CID 144569932
(4S)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine;N-[(4R)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl]acetamide
CID 161064892
(4R)-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine;3-fluoro-2-(trifluoromethoxy)pyridine
CID 144570066
N-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)-3-methylbutanamide
CID 176873000
N-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)-1-methylbenzimidazole-2-carboxamide
CID 144570162

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate?
The IUPAC name of 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate (CID 144570124) is 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate.
What is the SMILES notation for 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate?
The canonical SMILES for 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate is COC(=O)c1ccnc(C(=O)NC2CCOc3cccnc32)c1.Fc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate?
The InChIKey is VGMFGRPZGAZKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4.C7H4F4O/c1-22-16(21)10-4-7-17-12(9-10)15(20)19-11-5-8-23-13-3-2-6-18-14(11)13;8-5-3-1-2-4-6(5)12-7(9,10)11/h2-4,6-7,9,11H,5,8H2,1H3,(H,19,20);1-4H.
What are the key properties of 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate?
1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate has a molecular weight of 493.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(trifluoromethoxy)benzene;methyl 2-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)pyridine-4-carboxylate is sourced from PubChem (CID 144570124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).