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

C27H21FN8O2S — CID 87127640

IUPAC1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea
SMILESCc1cn(-c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)sc3c2)cn1
InChIInChI=1S/C27H21FN8O2S/c1-16-13-36(15-30-16)19-4-5-22-25(10-19)39-27(33-22)34-26(37)32-18-3-6-24(21(28)9-18)38-20-7-8-29-23(11-20)17-12-31-35(2)14-17/h3-15H,1-2H3,(H2,32,33,34,37)
InChIKeyXLSMIJXUYQVVNI-UHFFFAOYSA-N
MW540.58 g/mol
LogP6.16
Rot. Bonds6

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 87127640) has the molecular formula C27H21FN8O2S and a molecular weight of 540.58 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea
PubChem CID87127640
Molecular FormulaC27H21FN8O2S
Molecular Weight540.58 g/mol
Exact Mass540.15
IUPAC Name1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea
SMILESCc1cn(-c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)sc3c2)cn1
InChIInChI=1S/C27H21FN8O2S/c1-16-13-36(15-30-16)19-4-5-22-25(10-19)39-27(33-22)34-26(37)32-18-3-6-24(21(28)9-18)38-20-7-8-29-23(11-20)17-12-31-35(2)14-17/h3-15H,1-2H3,(H2,32,33,34,37)
InChIKeyXLSMIJXUYQVVNI-UHFFFAOYSA-N
XLogP6.16
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66728742
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
CID 137031766
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66729025
N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(oxan-4-yl)-2-oxoimidazolidine-1-carboxamide
CID 90426642
1-N-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[(1S)-1-(4-fluorophenyl)propyl]cyclopropane-1,1-dicarboxamide
CID 67397471
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66729335
N-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]acetamide
CID 90403222
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 66729363
1-(1-tert-butylpyrazol-4-yl)-3-[2,3-difluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66728953
N-cyclohexyl-6-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89325676
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 127046650
N-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-oxoimidazolidine-1-carboxamide
CID 144709836

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-methylimidazol-1-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-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea (CID 87127640) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-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-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea is Cc1cn(-c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)c(F)c4)sc3c2)cn1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is XLSMIJXUYQVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O2S/c1-16-13-36(15-30-16)19-4-5-22-25(10-19)39-27(33-22)34-26(37)32-18-3-6-24(21(28)9-18)38-20-7-8-29-23(11-20)17-12-31-35(2)14-17/h3-15H,1-2H3,(H2,32,33,34,37).
What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea?
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 540.58 g/mol, XLogP of 6.16, 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-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87127640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).