1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea

C28H27F4N7O2 — CID 66728959

IUPAC1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(c2cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H27F4N7O2/c1-37-7-9-39(10-8-37)21-12-19(28(30,31)32)11-20(13-21)35-27(40)36-26-15-22(3-4-24(26)29)41-23-5-6-33-25(14-23)18-16-34-38(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,35,36,40)
InChIKeyCNRCRQJKEFEXLM-UHFFFAOYSA-N
MW569.56 g/mol
LogP5.83
Rot. Bonds6

About 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 66728959) has the molecular formula C28H27F4N7O2 and a molecular weight of 569.56 g/mol. Its IUPAC name is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
PubChem CID66728959
Molecular FormulaC28H27F4N7O2
Molecular Weight569.56 g/mol
Exact Mass569.22
IUPAC Name1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(c2cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H27F4N7O2/c1-37-7-9-39(10-8-37)21-12-19(28(30,31)32)11-20(13-21)35-27(40)36-26-15-22(3-4-24(26)29)41-23-5-6-33-25(14-23)18-16-34-38(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,35,36,40)
InChIKeyCNRCRQJKEFEXLM-UHFFFAOYSA-N
XLogP5.83
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729419
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
CID 66729334
1-(3-chloro-5-morpholin-4-ylphenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729164
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66728991
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
CID 66729200
1-(3-chloro-5-pyrrolidin-1-ylphenyl)-3-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729405
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 58917179
1-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 66729329
1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 66729141
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 66729314
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
CID 66729319
1-[2-fluoro-5-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-morpholin-4-ylphenyl)urea
CID 66729307

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea (CID 66728959) is 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea is CN1CCN(c2cc(NC(=O)Nc3cc(Oc4ccnc(-c5cnn(C)c5)c4)ccc3F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is CNRCRQJKEFEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O2/c1-37-7-9-39(10-8-37)21-12-19(28(30,31)32)11-20(13-21)35-27(40)36-26-15-22(3-4-24(26)29)41-23-5-6-33-25(14-23)18-16-34-38(2)17-18/h3-6,11-17H,7-10H2,1-2H3,(H2,35,36,40).
What are the key properties of 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 569.56 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66728959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).