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

C27H24F3N5O — CID 17021693

IUPACN-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1
InChIInChI=1S/C27H24F3N5O/c1-16(2)17-7-9-18(10-8-17)23-13-24(27(28,29)30)35-25(34-23)21(15-33-35)26(36)31-12-11-19-14-32-22-6-4-3-5-20(19)22/h3-10,13-16,32H,11-12H2,1-2H3,(H,31,36)
InChIKeyPYRGWFBSVODFJL-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.99
Rot. Bonds6

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

N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 17021693) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID17021693
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1
InChIInChI=1S/C27H24F3N5O/c1-16(2)17-7-9-18(10-8-17)23-13-24(27(28,29)30)35-25(34-23)21(15-33-35)26(36)31-12-11-19-14-32-22-6-4-3-5-20(19)22/h3-10,13-16,32H,11-12H2,1-2H3,(H,31,36)
InChIKeyPYRGWFBSVODFJL-UHFFFAOYSA-N
XLogP5.99
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 17021693) is N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)c1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3n2)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PYRGWFBSVODFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c1-16(2)17-7-9-18(10-8-17)23-13-24(27(28,29)30)35-25(34-23)21(15-33-35)26(36)31-12-11-19-14-32-22-6-4-3-5-20(19)22/h3-10,13-16,32H,11-12H2,1-2H3,(H,31,36).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 17021693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).