ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate

C25H22F4N2O4 — CID 21062880

IUPACethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H22F4N2O4/c1-5-34-23(32)16-11-12-20(30-21(16)15-10-9-14(26)13-19(15)29)31(24(33)35-25(2,3)4)22-17(27)7-6-8-18(22)28/h6-13H,5H2,1-4H3
InChIKeyBSQHEJQIJWAFKT-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.55
Rot. Bonds5

About ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate

ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate (PubChem CID 21062880) has the molecular formula C25H22F4N2O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
PubChem CID21062880
Molecular FormulaC25H22F4N2O4
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Nameethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H22F4N2O4/c1-5-34-23(32)16-11-12-20(30-21(16)15-10-9-14(26)13-19(15)29)31(24(33)35-25(2,3)4)22-17(27)7-6-8-18(22)28/h6-13H,5H2,1-4H3
InChIKeyBSQHEJQIJWAFKT-UHFFFAOYSA-N
XLogP6.55
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 2-({[(4,6-dimethyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 971446
Benzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 1257338
Ethyl 2-{[(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-3-yl)carbonyl]amino}benzoate
CID 3244970
Ethyl 4-[(6-methylpyridin-2-yl)carbamoylamino]benzoate
CID 6469443
4-Fluorobenzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 974021
Ethyl 5-cyano-2-phenyl-6-piperidinonicotinate
CID 1489420
4-Vinylbenzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 20940875
Ethyl 4-(4-methylphenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
CID 25110782
Ethyl 4-(4-fluorophenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carboxylate
CID 25110783
Ethyl 4-(4-fluorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
CID 25110891
Ethyl 4-(4-methylphenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carboxylate
CID 25110892
Ethyl 2-anilino-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25110893

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate (CID 21062880) is ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2c(F)cccc2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The InChIKey is BSQHEJQIJWAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4/c1-5-34-23(32)16-11-12-20(30-21(16)15-10-9-14(26)13-19(15)29)31(24(33)35-25(2,3)4)22-17(27)7-6-8-18(22)28/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate has a molecular weight of 490.45 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2,6-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 21062880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).