5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C16H11ClF3N5O2 — CID 66571075

IUPAC5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O2/c17-10-2-1-7(27-16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
InChIKeyIVXPIHCWBHLFEM-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.37
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 66571075) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID66571075
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N5O2/c17-10-2-1-7(27-16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
InChIKeyIVXPIHCWBHLFEM-UHFFFAOYSA-N
XLogP3.37
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 66571075) is 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is IVXPIHCWBHLFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c17-10-2-1-7(27-16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 397.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).