methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate

C22H14ClF4N5O2 — CID 59354627

IUPACmethyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H14ClF4N5O2/c1-34-20(33)13-4-2-3-12(9-13)15-11-28-21(29-14-5-6-17(24)16(23)10-14)30-19(15)32-8-7-18(31-32)22(25,26)27/h2-11H,1H3,(H,28,29,30)
InChIKeyZZROQICGDWSUSC-UHFFFAOYSA-N
MW491.83 g/mol
LogP5.67
Rot. Bonds5

About methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate

methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate (PubChem CID 59354627) has the molecular formula C22H14ClF4N5O2 and a molecular weight of 491.83 g/mol. Its IUPAC name is methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate
PubChem CID59354627
Molecular FormulaC22H14ClF4N5O2
Molecular Weight491.83 g/mol
Exact Mass491.08
IUPAC Namemethyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H14ClF4N5O2/c1-34-20(33)13-4-2-3-12(9-13)15-11-28-21(29-14-5-6-17(24)16(23)10-14)30-19(15)32-8-7-18(31-32)22(25,26)27/h2-11H,1H3,(H,28,29,30)
InChIKeyZZROQICGDWSUSC-UHFFFAOYSA-N
XLogP5.67
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate (CID 59354627) is methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate is COC(=O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate?
The InChIKey is ZZROQICGDWSUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5O2/c1-34-20(33)13-4-2-3-12(9-13)15-11-28-21(29-14-5-6-17(24)16(23)10-14)30-19(15)32-8-7-18(31-32)22(25,26)27/h2-11H,1H3,(H,28,29,30).
What are the key properties of methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate?
methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate has a molecular weight of 491.83 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 59354627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).