1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C24H20BrF3N6O — CID 88579335

IUPAC1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1c(Br)c(C2CCN(C(=O)C(F)(F)F)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H20BrF3N6O/c25-19-20(15-8-10-33(11-9-15)23(35)24(26,27)28)32-22-17(13-31-34(22)21(19)29)16-6-7-18(30-12-16)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,29H2
InChIKeyOLULWNJZGSEVCT-UHFFFAOYSA-N
MW545.36 g/mol
LogP5.07
Rot. Bonds3

About 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 88579335) has the molecular formula C24H20BrF3N6O and a molecular weight of 545.36 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID88579335
Molecular FormulaC24H20BrF3N6O
Molecular Weight545.36 g/mol
Exact Mass544.08
IUPAC Name1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1c(Br)c(C2CCN(C(=O)C(F)(F)F)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H20BrF3N6O/c25-19-20(15-8-10-33(11-9-15)23(35)24(26,27)28)32-22-17(13-31-34(22)21(19)29)16-6-7-18(30-12-16)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,29H2
InChIKeyOLULWNJZGSEVCT-UHFFFAOYSA-N
XLogP5.07
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 88579335) is 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is Nc1c(Br)c(C2CCN(C(=O)C(F)(F)F)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OLULWNJZGSEVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N6O/c25-19-20(15-8-10-33(11-9-15)23(35)24(26,27)28)32-22-17(13-31-34(22)21(19)29)16-6-7-18(30-12-16)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11,29H2.
What are the key properties of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 545.36 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 88579335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).