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

C27H24FN7O3S — CID 87164305

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCOCC6)cc5s4)cc3F)ccn2)cn1
InChIInChI=1S/C27H24FN7O3S/c1-34-16-17(15-30-34)23-14-20(6-7-29-23)38-24-5-2-18(12-21(24)28)31-26(36)33-27-32-22-4-3-19(13-25(22)39-27)35-8-10-37-11-9-35/h2-7,12-16H,8-11H2,1H3,(H2,31,32,33,36)
InChIKeyWCRSYYOZLCUPNM-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.50
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 87164305) has the molecular formula C27H24FN7O3S and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
PubChem CID87164305
Molecular FormulaC27H24FN7O3S
Molecular Weight545.60 g/mol
Exact Mass545.16
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCOCC6)cc5s4)cc3F)ccn2)cn1
InChIInChI=1S/C27H24FN7O3S/c1-34-16-17(15-30-34)23-14-20(6-7-29-23)38-24-5-2-18(12-21(24)28)31-26(36)33-27-32-22-4-3-19(13-25(22)39-27)35-8-10-37-11-9-35/h2-7,12-16H,8-11H2,1H3,(H2,31,32,33,36)
InChIKeyWCRSYYOZLCUPNM-UHFFFAOYSA-N
XLogP5.50
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-morpholin-4-yl-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-morpholin-4-yl-1,3-benzothiazol-2-yl)urea (CID 87164305) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-1,3-benzothiazol-2-yl)urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4nc5ccc(N6CCOCC6)cc5s4)cc3F)ccn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is WCRSYYOZLCUPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3S/c1-34-16-17(15-30-34)23-14-20(6-7-29-23)38-24-5-2-18(12-21(24)28)31-26(36)33-27-32-22-4-3-19(13-25(22)39-27)35-8-10-37-11-9-35/h2-7,12-16H,8-11H2,1H3,(H2,31,32,33,36).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 545.60 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 87164305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).