1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea

C49H44ClF3N10O4 — CID 118496529

IUPAC1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(F)c3)c(F)cc2Cl)cc2cnc(NC)cc21.CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2C)cc2cnc(NC)cc21
InChIInChI=1S/C25H24FN5O2.C24H20ClF2N5O2/c1-4-31-22-13-23(27-3)28-14-16(22)11-19(24(31)32)18-12-21(20(26)10-15(18)2)30-25(33)29-17-8-6-5-7-9-17;1-3-32-21-11-22(28-2)29-12-13(21)7-17(23(32)33)16-9-20(19(27)10-18(16)25)31-24(34)30-15-6-4-5-14(26)8-15/h5-14H,4H2,1-3H3,(H,27,28)(H2,29,30,33);4-12H,3H2,1-2H3,(H,28,29)(H2,30,31,34)
InChIKeySCRMHAPCKKKMTF-UHFFFAOYSA-N
MW929.40 g/mol
LogP10.92
Rot. Bonds10

About 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea

1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea (PubChem CID 118496529) has the molecular formula C49H44ClF3N10O4 and a molecular weight of 929.40 g/mol. Its IUPAC name is 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea
PubChem CID118496529
Molecular FormulaC49H44ClF3N10O4
Molecular Weight929.40 g/mol
Exact Mass928.32
IUPAC Name1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(F)c3)c(F)cc2Cl)cc2cnc(NC)cc21.CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2C)cc2cnc(NC)cc21
InChIInChI=1S/C25H24FN5O2.C24H20ClF2N5O2/c1-4-31-22-13-23(27-3)28-14-16(22)11-19(24(31)32)18-12-21(20(26)10-15(18)2)30-25(33)29-17-8-6-5-7-9-17;1-3-32-21-11-22(28-2)29-12-13(21)7-17(23(32)33)16-9-20(19(27)10-18(16)25)31-24(34)30-15-6-4-5-14(26)8-15/h5-14H,4H2,1-3H3,(H,27,28)(H2,29,30,33);4-12H,3H2,1-2H3,(H,28,29)(H2,30,31,34)
InChIKeySCRMHAPCKKKMTF-UHFFFAOYSA-N
XLogP10.92
TPSA176.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.40
LogP ≤ 510.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea (CID 118496529) is 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cccc(F)c3)c(F)cc2Cl)cc2cnc(NC)cc21.CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2C)cc2cnc(NC)cc21.
What is the InChIKey of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea?
The InChIKey is SCRMHAPCKKKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2.C24H20ClF2N5O2/c1-4-31-22-13-23(27-3)28-14-16(22)11-19(24(31)32)18-12-21(20(26)10-15(18)2)30-25(33)29-17-8-6-5-7-9-17;1-3-32-21-11-22(28-2)29-12-13(21)7-17(23(32)33)16-9-20(19(27)10-18(16)25)31-24(34)30-15-6-4-5-14(26)8-15/h5-14H,4H2,1-3H3,(H,27,28)(H2,29,30,33);4-12H,3H2,1-2H3,(H,28,29)(H2,30,31,34).
What are the key properties of 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea?
1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea has a molecular weight of 929.40 g/mol, XLogP of 10.92, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea;1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-phenylurea is sourced from PubChem (CID 118496529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).