5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide

C18H14BrF4N5O2 — CID 88538658

IUPAC5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccnc(N(Br)c3ccccc3OC(F)(F)F)n2)n(CCF)c1
InChIInChI=1S/C18H14BrF4N5O2/c19-28(13-3-1-2-4-15(13)30-18(21,22)23)17-25-7-5-12(26-17)14-9-11(16(24)29)10-27(14)8-6-20/h1-5,7,9-10H,6,8H2,(H2,24,29)
InChIKeyXJRIINAIEXEVKF-UHFFFAOYSA-N
MW488.24 g/mol
LogP4.36
Rot. Bonds7

About 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide

5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide (PubChem CID 88538658) has the molecular formula C18H14BrF4N5O2 and a molecular weight of 488.24 g/mol. Its IUPAC name is 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide
PubChem CID88538658
Molecular FormulaC18H14BrF4N5O2
Molecular Weight488.24 g/mol
Exact Mass487.03
IUPAC Name5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccnc(N(Br)c3ccccc3OC(F)(F)F)n2)n(CCF)c1
InChIInChI=1S/C18H14BrF4N5O2/c19-28(13-3-1-2-4-15(13)30-18(21,22)23)17-25-7-5-12(26-17)14-9-11(16(24)29)10-27(14)8-6-20/h1-5,7,9-10H,6,8H2,(H2,24,29)
InChIKeyXJRIINAIEXEVKF-UHFFFAOYSA-N
XLogP4.36
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide (CID 88538658) is 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide is NC(=O)c1cc(-c2ccnc(N(Br)c3ccccc3OC(F)(F)F)n2)n(CCF)c1.
What is the InChIKey of 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide?
The InChIKey is XJRIINAIEXEVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4N5O2/c19-28(13-3-1-2-4-15(13)30-18(21,22)23)17-25-7-5-12(26-17)14-9-11(16(24)29)10-27(14)8-6-20/h1-5,7,9-10H,6,8H2,(H2,24,29).
What are the key properties of 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide?
5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide has a molecular weight of 488.24 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[N-bromo-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2-fluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 88538658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).