N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C32H19F5N4O3 — CID 5201649

IUPACN-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C32H19F5N4O3/c33-20-6-10-23(11-7-20)43-25-14-22(15-26(16-25)44-24-12-8-21(34)9-13-24)38-31(42)28-18-30-39-27(19-4-2-1-3-5-19)17-29(32(35,36)37)41(30)40-28/h1-18H,(H,38,42)
InChIKeyVQAKSPVESKKLMN-UHFFFAOYSA-N
MW602.52 g/mol
LogP8.53
Rot. Bonds7

About N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5201649) has the molecular formula C32H19F5N4O3 and a molecular weight of 602.52 g/mol. Its IUPAC name is N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5201649
Molecular FormulaC32H19F5N4O3
Molecular Weight602.52 g/mol
Exact Mass602.14
IUPAC NameN-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C32H19F5N4O3/c33-20-6-10-23(11-7-20)43-25-14-22(15-26(16-25)44-24-12-8-21(34)9-13-24)38-31(42)28-18-30-39-27(19-4-2-1-3-5-19)17-29(32(35,36)37)41(30)40-28/h1-18H,(H,38,42)
InChIKeyVQAKSPVESKKLMN-UHFFFAOYSA-N
XLogP8.53
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 5201649) is N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2ccc(F)cc2)cc(Oc2ccc(F)cc2)c1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VQAKSPVESKKLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19F5N4O3/c33-20-6-10-23(11-7-20)43-25-14-22(15-26(16-25)44-24-12-8-21(34)9-13-24)38-31(42)28-18-30-39-27(19-4-2-1-3-5-19)17-29(32(35,36)37)41(30)40-28/h1-18H,(H,38,42).
What are the key properties of N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 602.52 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(4-fluorophenoxy)phenyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5201649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).