ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate

C25H24F4N2O4 — CID 143967470

IUPACethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2=C(F)CCC=C2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H24F4N2O4/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/h7,9-13H,5-6,8H2,1-4H3
InChIKeyHXNPAQIYTRNPJD-UHFFFAOYSA-N
MW492.47 g/mol
LogP6.77
Rot. Bonds5

About ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate

ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate (PubChem CID 143967470) has the molecular formula C25H24F4N2O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
PubChem CID143967470
Molecular FormulaC25H24F4N2O4
Molecular Weight492.47 g/mol
Exact Mass492.17
IUPAC Nameethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2=C(F)CCC=C2F)nc1-c1ccc(F)cc1F
InChIInChI=1S/C25H24F4N2O4/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/h7,9-13H,5-6,8H2,1-4H3
InChIKeyHXNPAQIYTRNPJD-UHFFFAOYSA-N
XLogP6.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 5-cyano-6-(4-methylpiperazino)-2-phenylnicotinate
CID 1489433
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
Ethyl 4-({[(4,6-dimethyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 6469761
8,8-dimethyl-2-(methylthio)-3-phenyl-8,9-dihydro-3H-pyrano[3',4':5,6]pyrido[2,3-d]pyrimidin-4(6H)-one
CID 403850
4-Fluorobenzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 974021
Ethyl 5-cyano-2-phenyl-6-(1-pyrrolidinyl)nicotinate
CID 1489419
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
Methyl 2-{[(1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridin-3-yl)carbonyl]amino}benzoate
CID 3241150

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate (CID 143967470) is ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N(C(=O)OC(C)(C)C)C2=C(F)CCC=C2F)nc1-c1ccc(F)cc1F.
What is the InChIKey of ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
The InChIKey is HXNPAQIYTRNPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O4/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/h7,9-13H,5-6,8H2,1-4H3.
What are the key properties of ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate?
ethyl 6-[(2,6-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate has a molecular weight of 492.47 g/mol, XLogP of 6.77, 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-difluorocyclohexa-1,5-dien-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,4-difluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 143967470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).