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

C22H23BrF2N4O2 — CID 58173398

IUPAC2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCC(F)(F)c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(CC(=O)O)CC4)nc23)cc1
InChIInChI=1S/C22H23BrF2N4O2/c1-22(24,25)15-8-6-13(7-9-15)16-11-27-29-20(26)18(23)19(28-21(16)29)14-4-2-12(3-5-14)10-17(30)31/h6-9,11-12,14H,2-5,10,26H2,1H3,(H,30,31)
InChIKeyWQVPNKVNXHOLHZ-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.60
Rot. Bonds5

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

2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 58173398) has the molecular formula C22H23BrF2N4O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID58173398
Molecular FormulaC22H23BrF2N4O2
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC Name2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESCC(F)(F)c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(CC(=O)O)CC4)nc23)cc1
InChIInChI=1S/C22H23BrF2N4O2/c1-22(24,25)15-8-6-13(7-9-15)16-11-27-29-20(26)18(23)19(28-21(16)29)14-4-2-12(3-5-14)10-17(30)31/h6-9,11-12,14H,2-5,10,26H2,1H3,(H,30,31)
InChIKeyWQVPNKVNXHOLHZ-UHFFFAOYSA-N
XLogP5.60
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 58173398) is 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is CC(F)(F)c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(CC(=O)O)CC4)nc23)cc1.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is WQVPNKVNXHOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O2/c1-22(24,25)15-8-6-13(7-9-15)16-11-27-29-20(26)18(23)19(28-21(16)29)14-4-2-12(3-5-14)10-17(30)31/h6-9,11-12,14H,2-5,10,26H2,1H3,(H,30,31).
What are the key properties of 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 493.35 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 58173398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).