methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate

C17H12F3N3O3 — CID 126739007

IUPACmethyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(F)c2cc(Nc3ncccc3OC(F)F)cnc12
InChIInChI=1S/C17H12F3N3O3/c1-25-16(24)10-4-5-12(18)11-7-9(8-22-14(10)11)23-15-13(26-17(19)20)3-2-6-21-15/h2-8,17H,1H3,(H,21,23)
InChIKeyHTKLJWFPKOTSSC-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate

methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate (PubChem CID 126739007) has the molecular formula C17H12F3N3O3 and a molecular weight of 363.30 g/mol. Its IUPAC name is methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate
PubChem CID126739007
Molecular FormulaC17H12F3N3O3
Molecular Weight363.30 g/mol
Exact Mass363.08
IUPAC Namemethyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(F)c2cc(Nc3ncccc3OC(F)F)cnc12
InChIInChI=1S/C17H12F3N3O3/c1-25-16(24)10-4-5-12(18)11-7-9(8-22-14(10)11)23-15-13(26-17(19)20)3-2-6-21-15/h2-8,17H,1H3,(H,21,23)
InChIKeyHTKLJWFPKOTSSC-UHFFFAOYSA-N
XLogP3.90
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-(difluoromethoxy)-2-pyridinyl]carbamoyl]benzoate
CID 56824300
methyl 4-bromo-8-(difluoromethoxy)quinoline-3-carboxylate
CID 102614445
dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate
CID 155210458
methyl 2-(3-fluoro-5-methoxyanilino)pyridine-3-carboxylate;methyl 2-fluoropyridine-3-carboxylate
CID 162265180
methyl 8-methylsulfanylquinoline-5-carboxylate
CID 14874964
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
methyl 2-[4-(1-hydroxy-2-methylpropyl)anilino]pyridine-3-carboxylate
CID 22603043
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
methyl 5-fluoro-2-(3-fluoroanilino)pyridine-3-carboxylate
CID 90092866
methyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]anilino]pyridine-3-carboxylate
CID 155133955
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306
methyl 5-fluoroquinoline-6-carboxylate
CID 118665149

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate?
The IUPAC name of methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate (CID 126739007) is methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate.
What is the SMILES notation for methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate?
The canonical SMILES for methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate is COC(=O)c1ccc(F)c2cc(Nc3ncccc3OC(F)F)cnc12.
What is the InChIKey of methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate?
The InChIKey is HTKLJWFPKOTSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3/c1-25-16(24)10-4-5-12(18)11-7-9(8-22-14(10)11)23-15-13(26-17(19)20)3-2-6-21-15/h2-8,17H,1H3,(H,21,23).
What are the key properties of methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate?
methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate has a molecular weight of 363.30 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(difluoromethoxy)-2-pyridinyl]amino]-5-fluoroquinoline-8-carboxylate is sourced from PubChem (CID 126739007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).