1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea

C25H23ClF3N7O — CID 59173495

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C25H23ClF3N7O/c1-4-16-12-22(31-13-30-16)36-23(9-15(3)35-36)34-21-11-18(6-5-14(21)2)33-24(37)32-17-7-8-20(26)19(10-17)25(27,28)29/h5-13,34H,4H2,1-3H3,(H2,32,33,37)
InChIKeySJSIUYVTORMTOB-UHFFFAOYSA-N
MW529.95 g/mol
LogP6.90
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea (PubChem CID 59173495) has the molecular formula C25H23ClF3N7O and a molecular weight of 529.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea
PubChem CID59173495
Molecular FormulaC25H23ClF3N7O
Molecular Weight529.95 g/mol
Exact Mass529.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C25H23ClF3N7O/c1-4-16-12-22(31-13-30-16)36-23(9-15(3)35-36)34-21-11-18(6-5-14(21)2)33-24(37)32-17-7-8-20(26)19(10-17)25(27,28)29/h5-13,34H,4H2,1-3H3,(H2,32,33,37)
InChIKeySJSIUYVTORMTOB-UHFFFAOYSA-N
XLogP6.90
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea (CID 59173495) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea is CCc1cc(-n2nc(C)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
The InChIKey is SJSIUYVTORMTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O/c1-4-16-12-22(31-13-30-16)36-23(9-15(3)35-36)34-21-11-18(6-5-14(21)2)33-24(37)32-17-7-8-20(26)19(10-17)25(27,28)29/h5-13,34H,4H2,1-3H3,(H2,32,33,37).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea has a molecular weight of 529.95 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59173495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).