2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide

C30H20F3N5O2 — CID 134307752

IUPAC2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide
SMILESO=C(NCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1)C(F)(F)F
InChIInChI=1S/C30H20F3N5O2/c31-30(32,33)29(40)35-17-23-24(21-13-14-22-20(16-21)12-7-15-34-22)28(39)38-27(36-23)25(18-8-3-1-4-9-18)26(37-38)19-10-5-2-6-11-19/h1-16,37H,17H2,(H,35,40)
InChIKeyMQDZBWHPFMWBDT-UHFFFAOYSA-N
MW539.52 g/mol
LogP5.75
Rot. Bonds5

About 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide

2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide (PubChem CID 134307752) has the molecular formula C30H20F3N5O2 and a molecular weight of 539.52 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide
PubChem CID134307752
Molecular FormulaC30H20F3N5O2
Molecular Weight539.52 g/mol
Exact Mass539.16
IUPAC Name2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide
SMILESO=C(NCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1)C(F)(F)F
InChIInChI=1S/C30H20F3N5O2/c31-30(32,33)29(40)35-17-23-24(21-13-14-22-20(16-21)12-7-15-34-22)28(39)38-27(36-23)25(18-8-3-1-4-9-18)26(37-38)19-10-5-2-6-11-19/h1-16,37H,17H2,(H,35,40)
InChIKeyMQDZBWHPFMWBDT-UHFFFAOYSA-N
XLogP5.75
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide (CID 134307752) is 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide is O=C(NCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide?
The InChIKey is MQDZBWHPFMWBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N5O2/c31-30(32,33)29(40)35-17-23-24(21-13-14-22-20(16-21)12-7-15-34-22)28(39)38-27(36-23)25(18-8-3-1-4-9-18)26(37-38)19-10-5-2-6-11-19/h1-16,37H,17H2,(H,35,40).
What are the key properties of 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide?
2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide has a molecular weight of 539.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide is sourced from PubChem (CID 134307752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).