methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate

C27H17F4N5O3 — CID 118393774

IUPACmethyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
SMILESCOC(=O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C27H17F4N5O3/c1-39-26(38)15-8-9-22-19(12-15)24(36(35-22)16-6-3-2-4-7-16)34-25(37)18-13-17(23-32-10-5-11-33-23)20(14-21(18)28)27(29,30)31/h2-14H,1H3,(H,34,37)
InChIKeyJLOFBORNAPCAFO-UHFFFAOYSA-N
MW535.46 g/mol
LogP5.68
Rot. Bonds5

About methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate

methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate (PubChem CID 118393774) has the molecular formula C27H17F4N5O3 and a molecular weight of 535.46 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
PubChem CID118393774
Molecular FormulaC27H17F4N5O3
Molecular Weight535.46 g/mol
Exact Mass535.13
IUPAC Namemethyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate
SMILESCOC(=O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1
InChIInChI=1S/C27H17F4N5O3/c1-39-26(38)15-8-9-22-19(12-15)24(36(35-22)16-6-3-2-4-7-16)34-25(37)18-13-17(23-32-10-5-11-33-23)20(14-21(18)28)27(29,30)31/h2-14H,1H3,(H,34,37)
InChIKeyJLOFBORNAPCAFO-UHFFFAOYSA-N
XLogP5.68
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
The IUPAC name of methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate (CID 118393774) is methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
The canonical SMILES for methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate is COC(=O)c1ccc2nn(-c3ccccc3)c(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)c2c1.
What is the InChIKey of methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
The InChIKey is JLOFBORNAPCAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O3/c1-39-26(38)15-8-9-22-19(12-15)24(36(35-22)16-6-3-2-4-7-16)34-25(37)18-13-17(23-32-10-5-11-33-23)20(14-21(18)28)27(29,30)31/h2-14H,1H3,(H,34,37).
What are the key properties of methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate?
methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate has a molecular weight of 535.46 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-5-carboxylate is sourced from PubChem (CID 118393774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).