methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

C19H18F3N5O2 — CID 156781722

IUPACmethyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C(C)C(F)(F)F)c3)ncc2C)cc1
InChIInChI=1S/C19H18F3N5O2/c1-11-8-23-18(25-15-9-24-27(10-15)12(2)19(20,21)22)26-16(11)13-4-6-14(7-5-13)17(28)29-3/h4-10,12H,1-3H3,(H,23,25,26)
InChIKeyQGCFCNKAXJIUCO-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.30
Rot. Bonds5

About methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (PubChem CID 156781722) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
PubChem CID156781722
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Namemethyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C(C)C(F)(F)F)c3)ncc2C)cc1
InChIInChI=1S/C19H18F3N5O2/c1-11-8-23-18(25-15-9-24-27(10-15)12(2)19(20,21)22)26-16(11)13-4-6-14(7-5-13)17(28)29-3/h4-10,12H,1-3H3,(H,23,25,26)
InChIKeyQGCFCNKAXJIUCO-UHFFFAOYSA-N
XLogP4.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (CID 156781722) is methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C(C)C(F)(F)F)c3)ncc2C)cc1.
What is the InChIKey of methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The InChIKey is QGCFCNKAXJIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-11-8-23-18(25-15-9-24-27(10-15)12(2)19(20,21)22)26-16(11)13-4-6-14(7-5-13)17(28)29-3/h4-10,12H,1-3H3,(H,23,25,26).
What are the key properties of methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate has a molecular weight of 405.38 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 156781722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).