(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C25H23BrFN5O2 — CID 87130735

IUPAC(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H23BrFN5O2/c26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14/h1-5,10-13,15-16,21H,6-9,28H2,(H,33,34)/t15?,16?,21-/m0/s1
InChIKeyRHZNYLCVICIAPQ-BUNACBEFSA-N
MW524.39 g/mol
LogP5.50
Rot. Bonds5

About (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87130735) has the molecular formula C25H23BrFN5O2 and a molecular weight of 524.39 g/mol. Its IUPAC name is (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87130735
Molecular FormulaC25H23BrFN5O2
Molecular Weight524.39 g/mol
Exact Mass523.10
IUPAC Name(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H23BrFN5O2/c26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14/h1-5,10-13,15-16,21H,6-9,28H2,(H,33,34)/t15?,16?,21-/m0/s1
InChIKeyRHZNYLCVICIAPQ-BUNACBEFSA-N
XLogP5.50
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87130735) is (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Nc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is RHZNYLCVICIAPQ-BUNACBEFSA-N. The full InChI is InChI=1S/C25H23BrFN5O2/c26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14/h1-5,10-13,15-16,21H,6-9,28H2,(H,33,34)/t15?,16?,21-/m0/s1.
What are the key properties of (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
(2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 524.39 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87130735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).