methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride

C21H22ClF3N6O2 — CID 156781731

IUPACmethyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C21H21F3N6O2.ClH/c1-32-19(31)14-4-2-13(3-5-14)18-17(21(22,23)24)11-26-20(29-18)28-15-10-27-30(12-15)16-6-8-25-9-7-16;/h2-5,10-12,16,25H,6-9H2,1H3,(H,26,28,29);1H
InChIKeyBPALHLJDOPDCMJ-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.24
Rot. Bonds5

About methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride

methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride (PubChem CID 156781731) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride
PubChem CID156781731
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC Namemethyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C21H21F3N6O2.ClH/c1-32-19(31)14-4-2-13(3-5-14)18-17(21(22,23)24)11-26-20(29-18)28-15-10-27-30(12-15)16-6-8-25-9-7-16;/h2-5,10-12,16,25H,6-9H2,1H3,(H,26,28,29);1H
InChIKeyBPALHLJDOPDCMJ-UHFFFAOYSA-N
XLogP4.24
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride (CID 156781731) is methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)cc1.Cl.
What is the InChIKey of methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
The InChIKey is BPALHLJDOPDCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2.ClH/c1-32-19(31)14-4-2-13(3-5-14)18-17(21(22,23)24)11-26-20(29-18)28-15-10-27-30(12-15)16-6-8-25-9-7-16;/h2-5,10-12,16,25H,6-9H2,1H3,(H,26,28,29);1H.
What are the key properties of methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride has a molecular weight of 482.89 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride is sourced from PubChem (CID 156781731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).