6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid

C26H23BrFN5O2 — CID 67494452

IUPAC6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid
SMILESNc1c(Br)c(C2CCC3(CC2)CC3(F)C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C26H23BrFN5O2/c27-20-21(16-8-10-25(11-9-16)14-26(25,28)24(34)35)32-23-18(13-31-33(23)22(20)29)17-6-7-19(30-12-17)15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14,29H2,(H,34,35)
InChIKeyOATOQBFGHOFBLH-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.64
Rot. Bonds4

About 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid

6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid (PubChem CID 67494452) has the molecular formula C26H23BrFN5O2 and a molecular weight of 536.41 g/mol. Its IUPAC name is 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid
PubChem CID67494452
Molecular FormulaC26H23BrFN5O2
Molecular Weight536.41 g/mol
Exact Mass535.10
IUPAC Name6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid
SMILESNc1c(Br)c(C2CCC3(CC2)CC3(F)C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C26H23BrFN5O2/c27-20-21(16-8-10-25(11-9-16)14-26(25,28)24(34)35)32-23-18(13-31-33(23)22(20)29)17-6-7-19(30-12-17)15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14,29H2,(H,34,35)
InChIKeyOATOQBFGHOFBLH-UHFFFAOYSA-N
XLogP5.64
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid (CID 67494452) is 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid is Nc1c(Br)c(C2CCC3(CC2)CC3(F)C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
The InChIKey is OATOQBFGHOFBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O2/c27-20-21(16-8-10-25(11-9-16)14-26(25,28)24(34)35)32-23-18(13-31-33(23)22(20)29)17-6-7-19(30-12-17)15-4-2-1-3-5-15/h1-7,12-13,16H,8-11,14,29H2,(H,34,35).
What are the key properties of 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid?
6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid has a molecular weight of 536.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 67494452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).