[5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

C41H30F4N6O3 — CID 91581283

IUPAC[5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESO=C(OC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1
InChIInChI=1S/C41H30F4N6O3/c42-34-8-4-2-6-30(34)38-48-21-28(22-49-38)51-36-16-14-26(24-11-12-24)18-32(36)40(53)54-39(52)31-17-25(23-9-10-23)13-15-35(31)50-27-19-46-37(47-20-27)29-5-1-3-7-33(29)41(43,44)45/h1-8,13-24,50-51H,9-12H2
InChIKeyMOBXEMSDEPELSD-UHFFFAOYSA-N
MW730.72 g/mol
LogP10.00
Rot. Bonds10

About [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate

[5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (PubChem CID 91581283) has the molecular formula C41H30F4N6O3 and a molecular weight of 730.72 g/mol. Its IUPAC name is [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.

Molecular Properties

Compound Name[5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
PubChem CID91581283
Molecular FormulaC41H30F4N6O3
Molecular Weight730.72 g/mol
Exact Mass730.23
IUPAC Name[5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
SMILESO=C(OC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1
InChIInChI=1S/C41H30F4N6O3/c42-34-8-4-2-6-30(34)38-48-21-28(22-49-38)51-36-16-14-26(24-11-12-24)18-32(36)40(53)54-39(52)31-17-25(23-9-10-23)13-15-35(31)50-27-19-46-37(47-20-27)29-5-1-3-7-33(29)41(43,44)45/h1-8,13-24,50-51H,9-12H2
InChIKeyMOBXEMSDEPELSD-UHFFFAOYSA-N
XLogP10.00
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Related Compounds

5-Cyclopropyl-2-[(2-phenylpyrimidin-5-yl)amino]benzoic acid
CID 25186171
5-Cyclopropyl-2-(2-(2-cyclopropylphenyl)pyrimidin-5-ylamino)benzoic acid
CID 25186719
5-Cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 46909501
5-Cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 56966984
5-Cyclopropyl-2-[[2-(2-methylphenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479011
5-Cyclopropyl-2-[[2-(2,5-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 57479012
5-Cyclopropyl-2-[[2-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 67395094
Methyl 2-acetylamino-5-(6-(4-fluorophenyl)-[2,2'-bipyrimidin]-4-yl)benzoate
CID 137333643
Methyl 2-acetylamino-5-(6-(4-fluorophenyl)-2-(pyridin-3-yl)pyrimidin-4-yl)benzoate
CID 137333644
Tert-butyl 2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoate
CID 25188383
5-Methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoic acid
CID 25188387
5-Cyclopropyl-2-[[2-(2,6-difluorophenyl)pyrimidin-5-yl]amino]benzoic acid
CID 46847425

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The IUPAC name of [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate (CID 91581283) is [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate.
What is the SMILES notation for [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The canonical SMILES for [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is O=C(OC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2C(F)(F)F)nc1)c1cc(C2CC2)ccc1Nc1cnc(-c2ccccc2F)nc1.
What is the InChIKey of [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
The InChIKey is MOBXEMSDEPELSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F4N6O3/c42-34-8-4-2-6-30(34)38-48-21-28(22-49-38)51-36-16-14-26(24-11-12-24)18-32(36)40(53)54-39(52)31-17-25(23-9-10-23)13-15-35(31)50-27-19-46-37(47-20-27)29-5-1-3-7-33(29)41(43,44)45/h1-8,13-24,50-51H,9-12H2.
What are the key properties of [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate?
[5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate has a molecular weight of 730.72 g/mol, XLogP of 10.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[[2-(2-fluorophenyl)pyrimidin-5-yl]amino]benzoyl] 5-cyclopropyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate is sourced from PubChem (CID 91581283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).