(2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H35FN4O4 — CID 85469914

IUPAC(2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3ncc(Cc4ccc(F)cc4)o3)nn2c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H35FN4O4/c1-18-25(27(29(37)38)40-30(2,3)4)26(20-11-13-31(5,6)14-12-20)36-24(34-18)16-23(35-36)28-33-17-22(39-28)15-19-7-9-21(32)10-8-19/h7-11,16-17,27H,12-15H2,1-6H3,(H,37,38)/t27-/m0/s1
InChIKeyDMIJWJNZPHLQJN-MHZLTWQESA-N
MW546.64 g/mol
LogP6.96
Rot. Bonds7

About (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 85469914) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID85469914
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Name(2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3ncc(Cc4ccc(F)cc4)o3)nn2c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H35FN4O4/c1-18-25(27(29(37)38)40-30(2,3)4)26(20-11-13-31(5,6)14-12-20)36-24(34-18)16-23(35-36)28-33-17-22(39-28)15-19-7-9-21(32)10-8-19/h7-11,16-17,27H,12-15H2,1-6H3,(H,37,38)/t27-/m0/s1
InChIKeyDMIJWJNZPHLQJN-MHZLTWQESA-N
XLogP6.96
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 85469914) is (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ncc(Cc4ccc(F)cc4)o3)nn2c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DMIJWJNZPHLQJN-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-18-25(27(29(37)38)40-30(2,3)4)26(20-11-13-31(5,6)14-12-20)36-24(34-18)16-23(35-36)28-33-17-22(39-28)15-19-7-9-21(32)10-8-19/h7-11,16-17,27H,12-15H2,1-6H3,(H,37,38)/t27-/m0/s1.
What are the key properties of (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 546.64 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4,4-dimethylcyclohexen-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 85469914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).