methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

C22H17F4N3O2 — CID 56965977

IUPACmethyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1
InChIInChI=1S/C22H17F4N3O2/c1-31-21(30)17-8-13(12-2-3-12)4-7-19(17)29-15-10-27-20(28-11-15)16-9-14(22(24,25)26)5-6-18(16)23/h4-12,29H,2-3H2,1H3
InChIKeyCSIZNVPHWQXHLB-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.71
Rot. Bonds5

About methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (PubChem CID 56965977) has the molecular formula C22H17F4N3O2 and a molecular weight of 431.39 g/mol. Its IUPAC name is methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
PubChem CID56965977
Molecular FormulaC22H17F4N3O2
Molecular Weight431.39 g/mol
Exact Mass431.13
IUPAC Namemethyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1
InChIInChI=1S/C22H17F4N3O2/c1-31-21(30)17-8-13(12-2-3-12)4-7-19(17)29-15-10-27-20(28-11-15)16-9-14(22(24,25)26)5-6-18(16)23/h4-12,29H,2-3H2,1H3
InChIKeyCSIZNVPHWQXHLB-UHFFFAOYSA-N
XLogP5.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The IUPAC name of methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (CID 56965977) is methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is COC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cc(C(F)(F)F)ccc2F)nc1.
What is the InChIKey of methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The InChIKey is CSIZNVPHWQXHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O2/c1-31-21(30)17-8-13(12-2-3-12)4-7-19(17)29-15-10-27-20(28-11-15)16-9-14(22(24,25)26)5-6-18(16)23/h4-12,29H,2-3H2,1H3.
What are the key properties of methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate has a molecular weight of 431.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 56965977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).