2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H27F3N6O4 — CID 155384121

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIInChI=1S/C26H27F3N6O4/c1-12(13-2-3-13)34-10-16-8-15(9-19(20(16)25(34)38)39-26(27,28)29)17-6-7-35-23(31-17)21(22(30)33-35)24(37)32-18(11-36)14-4-5-14/h6-9,12-14,18,36H,2-5,10-11H2,1H3,(H2,30,33)(H,32,37)/t12-,18-/m0/s1
InChIKeyNOENGAAEMPUVMU-SGTLLEGYSA-N
MW544.53 g/mol
LogP3.13
Rot. Bonds8

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384121) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155384121
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIInChI=1S/C26H27F3N6O4/c1-12(13-2-3-13)34-10-16-8-15(9-19(20(16)25(34)38)39-26(27,28)29)17-6-7-35-23(31-17)21(22(30)33-35)24(37)32-18(11-36)14-4-5-14/h6-9,12-14,18,36H,2-5,10-11H2,1H3,(H2,30,33)(H,32,37)/t12-,18-/m0/s1
InChIKeyNOENGAAEMPUVMU-SGTLLEGYSA-N
XLogP3.13
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384121) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O.
What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NOENGAAEMPUVMU-SGTLLEGYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-12(13-2-3-13)34-10-16-8-15(9-19(20(16)25(34)38)39-26(27,28)29)17-6-7-35-23(31-17)21(22(30)33-35)24(37)32-18(11-36)14-4-5-14/h6-9,12-14,18,36H,2-5,10-11H2,1H3,(H2,30,33)(H,32,37)/t12-,18-/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).