5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H22F3N5O3 — CID 6616024

IUPAC5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1OC
InChIInChI=1S/C26H22F3N5O3/c1-36-21-8-7-15(11-22(21)37-2)20-12-23(26(27,28)29)34-24(33-20)18(14-32-34)25(35)30-10-9-16-13-31-19-6-4-3-5-17(16)19/h3-8,11-14,31H,9-10H2,1-2H3,(H,30,35)
InChIKeyLAQQTJJGEFNEGT-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.89
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 6616024) has the molecular formula C26H22F3N5O3 and a molecular weight of 509.49 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID6616024
Molecular FormulaC26H22F3N5O3
Molecular Weight509.49 g/mol
Exact Mass509.17
IUPAC Name5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1OC
InChIInChI=1S/C26H22F3N5O3/c1-36-21-8-7-15(11-22(21)37-2)20-12-23(26(27,28)29)34-24(33-20)18(14-32-34)25(35)30-10-9-16-13-31-19-6-4-3-5-17(16)19/h3-8,11-14,31H,9-10H2,1-2H3,(H,30,35)
InChIKeyLAQQTJJGEFNEGT-UHFFFAOYSA-N
XLogP4.89
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 6616024) is 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LAQQTJJGEFNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3/c1-36-21-8-7-15(11-22(21)37-2)20-12-23(26(27,28)29)34-24(33-20)18(14-32-34)25(35)30-10-9-16-13-31-19-6-4-3-5-17(16)19/h3-8,11-14,31H,9-10H2,1-2H3,(H,30,35).
What are the key properties of 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 6616024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).