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

C25H23ClF3N7O2 — CID 59173639

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CO)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C25H23ClF3N7O2/c1-3-15-10-22(31-13-30-15)36-23(11-18(12-37)35-36)34-21-9-17(5-4-14(21)2)33-24(38)32-16-6-7-20(26)19(8-16)25(27,28)29/h4-11,13,34,37H,3,12H2,1-2H3,(H2,32,33,38)
InChIKeyLFAYIBYBAKHLML-UHFFFAOYSA-N
MW545.95 g/mol
LogP6.09
Rot. Bonds7

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea (PubChem CID 59173639) has the molecular formula C25H23ClF3N7O2 and a molecular weight of 545.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea
PubChem CID59173639
Molecular FormulaC25H23ClF3N7O2
Molecular Weight545.95 g/mol
Exact Mass545.16
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea
SMILESCCc1cc(-n2nc(CO)cc2Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C25H23ClF3N7O2/c1-3-15-10-22(31-13-30-15)36-23(11-18(12-37)35-36)34-21-9-17(5-4-14(21)2)33-24(38)32-16-6-7-20(26)19(8-16)25(27,28)29/h4-11,13,34,37H,3,12H2,1-2H3,(H2,32,33,38)
InChIKeyLFAYIBYBAKHLML-UHFFFAOYSA-N
XLogP6.09
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea (CID 59173639) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea is CCc1cc(-n2nc(CO)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-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
The InChIKey is LFAYIBYBAKHLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O2/c1-3-15-10-22(31-13-30-15)36-23(11-18(12-37)35-36)34-21-9-17(5-4-14(21)2)33-24(38)32-16-6-7-20(26)19(8-16)25(27,28)29/h4-11,13,34,37H,3,12H2,1-2H3,(H2,32,33,38).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea has a molecular weight of 545.95 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[1-(6-ethylpyrimidin-4-yl)-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-methylphenyl]urea is sourced from PubChem (CID 59173639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).