(2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H37FN2O5 — CID 126601960

IUPAC(2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C38H37FN2O5/c1-22-31(25-8-12-28(13-9-25)44-20-17-24-6-10-27(39)11-7-24)34(32(23(2)41-22)36(37(42)43)46-38(3,4)5)29-14-15-30-33-26(18-21-45-30)16-19-40-35(29)33/h6-16,19,36H,17-18,20-21H2,1-5H3,(H,42,43)/t36-/m0/s1
InChIKeyHFRATGIUFBWSKZ-BHVANESWSA-N
MW620.72 g/mol
LogP8.22
Rot. Bonds9

About (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601960) has the molecular formula C38H37FN2O5 and a molecular weight of 620.72 g/mol. Its IUPAC name is (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601960
Molecular FormulaC38H37FN2O5
Molecular Weight620.72 g/mol
Exact Mass620.27
IUPAC Name(2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C38H37FN2O5/c1-22-31(25-8-12-28(13-9-25)44-20-17-24-6-10-27(39)11-7-24)34(32(23(2)41-22)36(37(42)43)46-38(3,4)5)29-14-15-30-33-26(18-21-45-30)16-19-40-35(29)33/h6-16,19,36H,17-18,20-21H2,1-5H3,(H,42,43)/t36-/m0/s1
InChIKeyHFRATGIUFBWSKZ-BHVANESWSA-N
XLogP8.22
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-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-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601960) is (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c4c(ccnc24)CCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HFRATGIUFBWSKZ-BHVANESWSA-N. The full InChI is InChI=1S/C38H37FN2O5/c1-22-31(25-8-12-28(13-9-25)44-20-17-24-6-10-27(39)11-7-24)34(32(23(2)41-22)36(37(42)43)46-38(3,4)5)29-14-15-30-33-26(18-21-45-30)16-19-40-35(29)33/h6-16,19,36H,17-18,20-21H2,1-5H3,(H,42,43)/t36-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 620.72 g/mol, XLogP of 8.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).