(2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H46FN3O5 — CID 86300467

IUPAC(2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC[C@H](C)Oc1cccc(F)c1-c1cccc(-c2cc3c(N4CCC(C)(O)CC4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)c1
InChIInChI=1S/C37H46FN3O5/c1-8-11-24(3)45-30-15-10-14-27(38)32(30)26-13-9-12-25(20-26)28-21-29-33(40-18-16-37(7,44)17-19-40)31(23(2)22-41(29)39-28)34(35(42)43)46-36(4,5)6/h9-10,12-15,20-22,24,34,44H,8,11,16-19H2,1-7H3,(H,42,43)/t24-,34-/m0/s1
InChIKeyMIJKAYLQQLOOLS-WOPWWUTRSA-N
MW631.79 g/mol
LogP7.98
Rot. Bonds10

About (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86300467) has the molecular formula C37H46FN3O5 and a molecular weight of 631.79 g/mol. Its IUPAC name is (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86300467
Molecular FormulaC37H46FN3O5
Molecular Weight631.79 g/mol
Exact Mass631.34
IUPAC Name(2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC[C@H](C)Oc1cccc(F)c1-c1cccc(-c2cc3c(N4CCC(C)(O)CC4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)c1
InChIInChI=1S/C37H46FN3O5/c1-8-11-24(3)45-30-15-10-14-27(38)32(30)26-13-9-12-25(20-26)28-21-29-33(40-18-16-37(7,44)17-19-40)31(23(2)22-41(29)39-28)34(35(42)43)46-36(4,5)6/h9-10,12-15,20-22,24,34,44H,8,11,16-19H2,1-7H3,(H,42,43)/t24-,34-/m0/s1
InChIKeyMIJKAYLQQLOOLS-WOPWWUTRSA-N
XLogP7.98
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.79
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 118307813
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(1-methylpyrazol-4-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645042
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645043
(2S)-2-tert-butoxy-2-[4-chroman-6-yl-2,5-dimethyl-6-(1-phenyltriazol-4-yl)-3-pyridyl]acetic acid
CID 129907911
2-[1-(1-benzylpyrazol-4-yl)-3-(3,4-dihydro-2H-chromen-6-yl)isoquinolin-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000758
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-imidazo[1,5-a]pyridin-6-yl]acetic acid
CID 168272177
(2S)-2-tert-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-5-methyl-indolizin-6-yl]acetic acid
CID 168281097
(2S)-2-tert-butoxy-2-[5-(4,4-dimethyl-1-piperidyl)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-7-methyl-triazolo[1,5-a]pyridin-6-yl]acetic acid
CID 168287754
(2S)-2-tert-butoxy-2-[5-(4,4-dimethyl-1-piperidyl)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-7-methyl-pyrazolo[1,5-a]pyridin-6-yl]acetic acid
CID 168296805
2-Tert-butoxy-2-[2-chroman-6-yl-3-pyrazolo[1,5-a]pyridin-3-yl-6-(trifluoromethyl)phenyl]acetic acid
CID 73673242
(2S)-2-tert-butoxy-2-[2-[3-[2-fluoro-3-methyl-6-[(1S)-1-methylbutoxy]phenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxy-1-piperidyl)pyrazolo[1,5-a]pyridin-5-yl]acetic acid
CID 86300176
(2S)-2-[(22S)-17-fluoro-4,22,27-trimethyl-21,26-dioxa-1,6,33-triazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,7,9(33),10,12,14(32),15(20),16,18-decaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86300468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86300467) is (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-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-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCC[C@H](C)Oc1cccc(F)c1-c1cccc(-c2cc3c(N4CCC(C)(O)CC4)c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3n2)c1.
What is the InChIKey of (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MIJKAYLQQLOOLS-WOPWWUTRSA-N. The full InChI is InChI=1S/C37H46FN3O5/c1-8-11-24(3)45-30-15-10-14-27(38)32(30)26-13-9-12-25(20-26)28-21-29-33(40-18-16-37(7,44)17-19-40)31(23(2)22-41(29)39-28)34(35(42)43)46-36(4,5)6/h9-10,12-15,20-22,24,34,44H,8,11,16-19H2,1-7H3,(H,42,43)/t24-,34-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 631.79 g/mol, XLogP of 7.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[2-fluoro-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86300467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).