(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C66H83F3N6O7 — CID 158841145

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(CCCc2ccc(F)cc2)ccc1-c1cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c1N1CCC(C)(C)CC1.Cc1ncc(-c2ccc(F)nc2OCCc2ccc(F)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H44FN3O3.C32H39F2N3O4/c1-22-27(16-15-26(37-22)10-8-9-24-11-13-25(35)14-12-24)28-21-36-23(2)29(31(32(39)40)41-33(3,4)5)30(28)38-19-17-34(6,7)18-20-38;1-20-26(28(30(38)39)41-31(2,3)4)27(37-16-14-32(5,6)15-17-37)24(19-35-20)23-11-12-25(34)36-29(23)40-18-13-21-7-9-22(33)10-8-21/h11-16,21,31H,8-10,17-20H2,1-7H3,(H,39,40);7-12,19,28H,13-18H2,1-6H3,(H,38,39)/t31-;28-/m00/s1
InChIKeyIYGKYHDTIZIKLB-KJXXDMCMSA-N
MW1129.42 g/mol
LogP14.56
Rot. Bonds18

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 158841145) has the molecular formula C66H83F3N6O7 and a molecular weight of 1129.42 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID158841145
Molecular FormulaC66H83F3N6O7
Molecular Weight1129.42 g/mol
Exact Mass1128.63
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(CCCc2ccc(F)cc2)ccc1-c1cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c1N1CCC(C)(C)CC1.Cc1ncc(-c2ccc(F)nc2OCCc2ccc(F)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H44FN3O3.C32H39F2N3O4/c1-22-27(16-15-26(37-22)10-8-9-24-11-13-25(35)14-12-24)28-21-36-23(2)29(31(32(39)40)41-33(3,4)5)30(28)38-19-17-34(6,7)18-20-38;1-20-26(28(30(38)39)41-31(2,3)4)27(37-16-14-32(5,6)15-17-37)24(19-35-20)23-11-12-25(34)36-29(23)40-18-13-21-7-9-22(33)10-8-21/h11-16,21,31H,8-10,17-20H2,1-7H3,(H,39,40);7-12,19,28H,13-18H2,1-6H3,(H,38,39)/t31-;28-/m00/s1
InChIKeyIYGKYHDTIZIKLB-KJXXDMCMSA-N
XLogP14.56
TPSA160.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.42
LogP ≤ 514.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
CID 118307857
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[2-(2-pyridyl)ethoxy]phenyl]-3-pyridyl]acetic acid
CID 91827600
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[2-(4-pyridyl)ethoxy]phenyl]-3-pyridyl]acetic acid
CID 118307776
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[4-[4-(4-fluorophenyl)tetrahydrofuran-3-yl]oxyphenyl]-2,6-dimethyl-3-pyridyl]acetic acid
CID 124188820
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-[4-[2-(3-pyridyl)ethoxy]phenyl]-3-pyridyl]acetic acid
CID 118307705
(2S)-2-tert-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-5-(4-phenethyloxyphenyl)-3-pyridyl]acetic acid
CID 118307751
(S)-2-(tert-butoxy)-2-(5-(4-(3,4-difluorophenethoxy)phenyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)acetic acid
CID 118307759
(S)-2-(tert-butoxy)-2-(5-(4-(2,4-difluorophenethoxy)phenyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)acetic acid
CID 118307768
(S)-2-(tert-butoxy)-2-(4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-(2,4,5-trifluorophenethoxy)phenyl)pyridin-3-yl)acetic acid
CID 118307808
(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-[5-(4-benzyloxyphenyl)-4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-3-pyridyl]-2-tert-butoxy-acetic acid
CID 118307814
(S)-2-(tert-butoxy)-2-(4-(4,4-dimethylpiperidin-1-yl)-5-(4-(4-fluoro-3-methylphenethoxy)phenyl)-2,6-dimethylpyridin-3-yl)acetic acid
CID 118307828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 158841145) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(CCCc2ccc(F)cc2)ccc1-c1cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c1N1CCC(C)(C)CC1.Cc1ncc(-c2ccc(F)nc2OCCc2ccc(F)cc2)c(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)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IYGKYHDTIZIKLB-KJXXDMCMSA-N. The full InChI is InChI=1S/C34H44FN3O3.C32H39F2N3O4/c1-22-27(16-15-26(37-22)10-8-9-24-11-13-25(35)14-12-24)28-21-36-23(2)29(31(32(39)40)41-33(3,4)5)30(28)38-19-17-34(6,7)18-20-38;1-20-26(28(30(38)39)41-31(2,3)4)27(37-16-14-32(5,6)15-17-37)24(19-35-20)23-11-12-25(34)36-29(23)40-18-13-21-7-9-22(33)10-8-21/h11-16,21,31H,8-10,17-20H2,1-7H3,(H,39,40);7-12,19,28H,13-18H2,1-6H3,(H,38,39)/t31-;28-/m00/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1129.42 g/mol, XLogP of 14.56, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-fluoro-2-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[3-(4-fluorophenyl)propyl]-2-methyl-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 158841145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).