1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea

C29H20F2N6O3S — CID 87502214

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(Oc6ccc(F)cc6)cc5s4)cc3F)ccn2)cn1
InChIInChI=1S/C29H20F2N6O3S/c1-37-16-17(15-33-37)25-13-22(10-11-32-25)40-26-9-4-19(12-23(26)31)34-28(38)36-29-35-24-8-7-21(14-27(24)41-29)39-20-5-2-18(30)3-6-20/h2-16H,1H3,(H2,34,35,36,38)
InChIKeyYGPCRVGINNYDAO-UHFFFAOYSA-N
MW570.58 g/mol
LogP7.60
Rot. Bonds7

About 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea (PubChem CID 87502214) has the molecular formula C29H20F2N6O3S and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
PubChem CID87502214
Molecular FormulaC29H20F2N6O3S
Molecular Weight570.58 g/mol
Exact Mass570.13
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(Oc6ccc(F)cc6)cc5s4)cc3F)ccn2)cn1
InChIInChI=1S/C29H20F2N6O3S/c1-37-16-17(15-33-37)25-13-22(10-11-32-25)40-26-9-4-19(12-23(26)31)34-28(38)36-29-35-24-8-7-21(14-27(24)41-29)39-20-5-2-18(30)3-6-20/h2-16H,1H3,(H2,34,35,36,38)
InChIKeyYGPCRVGINNYDAO-UHFFFAOYSA-N
XLogP7.60
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea (CID 87502214) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(Oc6ccc(F)cc6)cc5s4)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
The InChIKey is YGPCRVGINNYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6O3S/c1-37-16-17(15-33-37)25-13-22(10-11-32-25)40-26-9-4-19(12-23(26)31)34-28(38)36-29-35-24-8-7-21(14-27(24)41-29)39-20-5-2-18(30)3-6-20/h2-16H,1H3,(H2,34,35,36,38).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea has a molecular weight of 570.58 g/mol, XLogP of 7.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87502214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).