1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H21F3N4O4 — CID 163561145

IUPAC1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C1CCc2c(Oc3ccc(O)c([C@H]4C[C@@H]4NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc2N1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)13-2-1-3-14(10-13)30-24(35)31-19-12-17(19)18-11-15(4-6-20(18)33)36-21-8-9-29-23-16(21)5-7-22(34)32-23/h1-4,6,8-11,17,19,33H,5,7,12H2,(H,29,32,34)(H2,30,31,35)/t17-,19+/m1/s1
InChIKeyFRHTZRKWXSKNLH-MJGOQNOKSA-N
MW498.46 g/mol
LogP5.16
Rot. Bonds5

About 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 163561145) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID163561145
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C1CCc2c(Oc3ccc(O)c([C@H]4C[C@@H]4NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc2N1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)13-2-1-3-14(10-13)30-24(35)31-19-12-17(19)18-11-15(4-6-20(18)33)36-21-8-9-29-23-16(21)5-7-22(34)32-23/h1-4,6,8-11,17,19,33H,5,7,12H2,(H,29,32,34)(H2,30,31,35)/t17-,19+/m1/s1
InChIKeyFRHTZRKWXSKNLH-MJGOQNOKSA-N
XLogP5.16
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 163561145) is 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C1CCc2c(Oc3ccc(O)c([C@H]4C[C@@H]4NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc2N1.
What is the InChIKey of 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FRHTZRKWXSKNLH-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)13-2-1-3-14(10-13)30-24(35)31-19-12-17(19)18-11-15(4-6-20(18)33)36-21-8-9-29-23-16(21)5-7-22(34)32-23/h1-4,6,8-11,17,19,33H,5,7,12H2,(H,29,32,34)(H2,30,31,35)/t17-,19+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 498.46 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163561145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).