Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate

C32H33F4N7O2 — CID 117704693

IUPACmethyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)C1=CC=C(C=C1)C2=C(N=CN=C2N3CCC(CC3)C4=NC(=CN4CCN5CCC5)C6=CC(=C(C=C6)F)C(F)(F)F)N
InChIInChI=1S/C32H33F4N7O2/c1-45-31(44)22-5-3-20(4-6-22)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-2-12-41)23-7-8-25(33)24(17-23)32(34,35)36/h3-8,17-19,21H,2,9-16H2,1H3,(H2,37,38,39)
InChIKeySTKRLXKLVFXNGU-UHFFFAOYSA-N
MW623.60 g/mol
LogP4.90
Rot. Bonds9

About Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate

Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (PubChem CID 117704693) has the molecular formula C32H33F4N7O2 and a molecular weight of 623.60 g/mol. Its IUPAC name is methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound NameMethyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
PubChem CID117704693
Molecular FormulaC32H33F4N7O2
Molecular Weight623.60 g/mol
Exact Mass623.26
IUPAC Namemethyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
SMILESCOC(=O)C1=CC=C(C=C1)C2=C(N=CN=C2N3CCC(CC3)C4=NC(=CN4CCN5CCC5)C6=CC(=C(C=C6)F)C(F)(F)F)N
InChIInChI=1S/C32H33F4N7O2/c1-45-31(44)22-5-3-20(4-6-22)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-2-12-41)23-7-8-25(33)24(17-23)32(34,35)36/h3-8,17-19,21H,2,9-16H2,1H3,(H2,37,38,39)
InChIKeySTKRLXKLVFXNGU-UHFFFAOYSA-N
XLogP4.90
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity974

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
The IUPAC name of Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate (CID 117704693) is methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
The canonical SMILES for Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is COC(=O)C1=CC=C(C=C1)C2=C(N=CN=C2N3CCC(CC3)C4=NC(=CN4CCN5CCC5)C6=CC(=C(C=C6)F)C(F)(F)F)N.
What is the InChIKey of Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
The InChIKey is STKRLXKLVFXNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N7O2/c1-45-31(44)22-5-3-20(4-6-22)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-2-12-41)23-7-8-25(33)24(17-23)32(34,35)36/h3-8,17-19,21H,2,9-16H2,1H3,(H2,37,38,39).
What are the key properties of Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate?
Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate has a molecular weight of 623.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 117704693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).