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

C23H22BrFN6O2 — CID 87421846

IUPAC(2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C23H22BrFN6O2/c24-18-20(14-8-6-13(7-9-14)19(25)23(32)33)29-22-17(11-28-31(22)21(18)26)15-10-27-30(12-15)16-4-2-1-3-5-16/h1-5,10-14,19H,6-9,26H2,(H,32,33)/t13?,14?,19-/m0/s1
InChIKeyZPPKUNIKEVCGNA-MHVYXZCWSA-N
MW513.37 g/mol
LogP4.62
Rot. Bonds5

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

(2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87421846) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87421846
Molecular FormulaC23H22BrFN6O2
Molecular Weight513.37 g/mol
Exact Mass512.10
IUPAC Name(2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESNc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12
InChIInChI=1S/C23H22BrFN6O2/c24-18-20(14-8-6-13(7-9-14)19(25)23(32)33)29-22-17(11-28-31(22)21(18)26)15-10-27-30(12-15)16-4-2-1-3-5-16/h1-5,10-14,19H,6-9,26H2,(H,32,33)/t13?,14?,19-/m0/s1
InChIKeyZPPKUNIKEVCGNA-MHVYXZCWSA-N
XLogP4.62
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87421846) is (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)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-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is Nc1c(Br)c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn12.
What is the InChIKey of (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is ZPPKUNIKEVCGNA-MHVYXZCWSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c24-18-20(14-8-6-13(7-9-14)19(25)23(32)33)29-22-17(11-28-31(22)21(18)26)15-10-27-30(12-15)16-4-2-1-3-5-16/h1-5,10-14,19H,6-9,26H2,(H,32,33)/t13?,14?,19-/m0/s1.
What are the key properties of (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
(2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 513.37 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87421846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).