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

C31H37FN4O4 — CID 86301838

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37FN4O4/c1-19-18-36-24(16-23(34-36)28-33-17-22(39-28)15-20-7-9-21(32)10-8-20)26(35-13-11-31(5,6)12-14-35)25(19)27(29(37)38)40-30(2,3)4/h7-10,16-18,27H,11-15H2,1-6H3,(H,37,38)/t27-/m0/s1
InChIKeyNVXPQGHMBBOOKZ-MHZLTWQESA-N
MW548.66 g/mol
LogP6.59
Rot. Bonds7

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86301838) has the molecular formula C31H37FN4O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86301838
Molecular FormulaC31H37FN4O4
Molecular Weight548.66 g/mol
Exact Mass548.28
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H37FN4O4/c1-19-18-36-24(16-23(34-36)28-33-17-22(39-28)15-20-7-9-21(32)10-8-20)26(35-13-11-31(5,6)12-14-35)25(19)27(29(37)38)40-30(2,3)4/h7-10,16-18,27H,11-15H2,1-6H3,(H,37,38)/t27-/m0/s1
InChIKeyNVXPQGHMBBOOKZ-MHZLTWQESA-N
XLogP6.59
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-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-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86301838) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cn2nc(-c3ncc(Cc4ccc(F)cc4)o3)cc2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NVXPQGHMBBOOKZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37FN4O4/c1-19-18-36-24(16-23(34-36)28-33-17-22(39-28)15-20-7-9-21(32)10-8-20)26(35-13-11-31(5,6)12-14-35)25(19)27(29(37)38)40-30(2,3)4/h7-10,16-18,27H,11-15H2,1-6H3,(H,37,38)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 548.66 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86301838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).