1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea

C26H25FN6O3 — CID 66728737

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(N5CCOCC5)c4)cc3F)ccn2)cn1
InChIInChI=1S/C26H25FN6O3/c1-32-17-18(16-29-32)24-15-22(7-8-28-24)36-25-6-5-20(14-23(25)27)31-26(34)30-19-3-2-4-21(13-19)33-9-11-35-12-10-33/h2-8,13-17H,9-12H2,1H3,(H2,30,31,34)
InChIKeyBSVXHCLVKOFSKC-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.89
Rot. Bonds6

About 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea (PubChem CID 66728737) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
PubChem CID66728737
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(N5CCOCC5)c4)cc3F)ccn2)cn1
InChIInChI=1S/C26H25FN6O3/c1-32-17-18(16-29-32)24-15-22(7-8-28-24)36-25-6-5-20(14-23(25)27)31-26(34)30-19-3-2-4-21(13-19)33-9-11-35-12-10-33/h2-8,13-17H,9-12H2,1H3,(H2,30,31,34)
InChIKeyBSVXHCLVKOFSKC-UHFFFAOYSA-N
XLogP4.89
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea (CID 66728737) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cccc(N5CCOCC5)c4)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea?
The InChIKey is BSVXHCLVKOFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-32-17-18(16-29-32)24-15-22(7-8-28-24)36-25-6-5-20(14-23(25)27)31-26(34)30-19-3-2-4-21(13-19)33-9-11-35-12-10-33/h2-8,13-17H,9-12H2,1H3,(H2,30,31,34).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea has a molecular weight of 488.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 66728737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).