phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate

C20H13F3N4O3 — CID 170214342

IUPACphenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESO=C(Oc1ccccc1)n1ccc2c(Oc3ccc(NC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)26-13-6-8-15(9-7-13)29-18-16-10-11-27(17(16)24-12-25-18)19(28)30-14-4-2-1-3-5-14/h1-12,26H
InChIKeyFCDCVESJJGLYJA-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.20
Rot. Bonds4

About phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate

phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 170214342) has the molecular formula C20H13F3N4O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namephenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID170214342
Molecular FormulaC20H13F3N4O3
Molecular Weight414.34 g/mol
Exact Mass414.09
IUPAC Namephenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESO=C(Oc1ccccc1)n1ccc2c(Oc3ccc(NC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)26-13-6-8-15(9-7-13)29-18-16-10-11-27(17(16)24-12-25-18)19(28)30-14-4-2-1-3-5-14/h1-12,26H
InChIKeyFCDCVESJJGLYJA-UHFFFAOYSA-N
XLogP5.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-(4-phenoxyanilino)pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 176914831
phenyl N-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]carbamate
CID 169186337
N-morpholin-4-yl-4-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 169186330
N-[4-(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 169186319
N-[4-[7-(3-hydroxypropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 169186280
4-quinazolin-4-yloxybenzoic acid
CID 61395638
2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
CID 170214177
3-imidazol-1-yl-N-(4-phenoxyquinazolin-7-yl)propanamide
CID 167875926
4-[(5-amino-6-phenoxypyrimidin-4-yl)amino]benzoic acid
CID 19152597
tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
CID 146348938
2-(3-phenoxypyrazin-2-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53130118
1-(3-methoxyphenyl)-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
CID 71575214

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 170214342) is phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate is O=C(Oc1ccccc1)n1ccc2c(Oc3ccc(NC(F)(F)F)cc3)ncnc21.
What is the InChIKey of phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is FCDCVESJJGLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3/c21-20(22,23)26-13-6-8-15(9-7-13)29-18-16-10-11-27(17(16)24-12-25-18)19(28)30-14-4-2-1-3-5-14/h1-12,26H.
What are the key properties of phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate?
phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 414.34 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170214342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).