2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C21H18F3N5O4 — CID 155383528

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)O)c4n3)cc(OC(F)(F)F)c2C1=O
InChIInChI=1S/C21H18F3N5O4/c1-9(10-2-3-10)28-8-12-6-11(7-14(15(12)19(28)30)33-21(22,23)24)13-4-5-29-18(26-13)16(20(31)32)17(25)27-29/h4-7,9-10H,2-3,8H2,1H3,(H2,25,27)(H,31,32)/t9-/m0/s1
InChIKeyGTZGUZBPAJNAPY-VIFPVBQESA-N
MW461.40 g/mol
LogP3.33
Rot. Bonds5

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 155383528) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID155383528
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)O)c4n3)cc(OC(F)(F)F)c2C1=O
InChIInChI=1S/C21H18F3N5O4/c1-9(10-2-3-10)28-8-12-6-11(7-14(15(12)19(28)30)33-21(22,23)24)13-4-5-29-18(26-13)16(20(31)32)17(25)27-29/h4-7,9-10H,2-3,8H2,1H3,(H2,25,27)(H,31,32)/t9-/m0/s1
InChIKeyGTZGUZBPAJNAPY-VIFPVBQESA-N
XLogP3.33
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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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]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 155383528) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)O)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]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is GTZGUZBPAJNAPY-VIFPVBQESA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-9(10-2-3-10)28-8-12-6-11(7-14(15(12)19(28)30)33-21(22,23)24)13-4-5-29-18(26-13)16(20(31)32)17(25)27-29/h4-7,9-10H,2-3,8H2,1H3,(H2,25,27)(H,31,32)/t9-/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethoxy)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 461.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 155383528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).