ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

C24H21F4N3O2 — CID 118902463

IUPACethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)c2c(n1)CN(C(c1cccnc1)C(F)(F)F)CC2
InChIInChI=1S/C24H21F4N3O2/c1-2-33-23(32)20-12-19(15-5-7-17(25)8-6-15)18-9-11-31(14-21(18)30-20)22(24(26,27)28)16-4-3-10-29-13-16/h3-8,10,12-13,22H,2,9,11,14H2,1H3
InChIKeyVULCWIZPGBLHJM-UHFFFAOYSA-N
MW459.44 g/mol
LogP5.12
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (PubChem CID 118902463) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
PubChem CID118902463
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Nameethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)c2c(n1)CN(C(c1cccnc1)C(F)(F)F)CC2
InChIInChI=1S/C24H21F4N3O2/c1-2-33-23(32)20-12-19(15-5-7-17(25)8-6-15)18-9-11-31(14-21(18)30-20)22(24(26,27)28)16-4-3-10-29-13-16/h3-8,10,12-13,22H,2,9,11,14H2,1H3
InChIKeyVULCWIZPGBLHJM-UHFFFAOYSA-N
XLogP5.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (CID 118902463) is ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)c2c(n1)CN(C(c1cccnc1)C(F)(F)F)CC2.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The InChIKey is VULCWIZPGBLHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-2-33-23(32)20-12-19(15-5-7-17(25)8-6-15)18-9-11-31(14-21(18)30-20)22(24(26,27)28)16-4-3-10-29-13-16/h3-8,10,12-13,22H,2,9,11,14H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate has a molecular weight of 459.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 118902463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).