4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid

C30H27F3N4O3 — CID 162646700

IUPAC4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIInChI=1S/C30H27F3N4O3/c1-15(2)22-11-18(6-7-21(22)29(39)40)23-13-34-37-9-8-25(35-27(23)37)19-10-20-14-36(16(3)17-4-5-17)28(38)26(20)24(12-19)30(31,32)33/h6-13,15-17H,4-5,14H2,1-3H3,(H,39,40)/t16-/m0/s1
InChIKeyVHCSLWRCKYDLOT-INIZCTEOSA-N
MW548.57 g/mol
LogP6.66
Rot. Bonds6

About 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid

4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid (PubChem CID 162646700) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
PubChem CID162646700
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O
InChIInChI=1S/C30H27F3N4O3/c1-15(2)22-11-18(6-7-21(22)29(39)40)23-13-34-37-9-8-25(35-27(23)37)19-10-20-14-36(16(3)17-4-5-17)28(38)26(20)24(12-19)30(31,32)33/h6-13,15-17H,4-5,14H2,1-3H3,(H,39,40)/t16-/m0/s1
InChIKeyVHCSLWRCKYDLOT-INIZCTEOSA-N
XLogP6.66
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid (CID 162646700) is 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid is CC(C)c1cc(-c2cnn3ccc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)nc23)ccc1C(=O)O.
What is the InChIKey of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid?
The InChIKey is VHCSLWRCKYDLOT-INIZCTEOSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-15(2)22-11-18(6-7-21(22)29(39)40)23-13-34-37-9-8-25(35-27(23)37)19-10-20-14-36(16(3)17-4-5-17)28(38)26(20)24(12-19)30(31,32)33/h6-13,15-17H,4-5,14H2,1-3H3,(H,39,40)/t16-/m0/s1.
What are the key properties of 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid?
4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid has a molecular weight of 548.57 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 162646700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).