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

C32H39ClFN3O4 — CID 146000327

IUPAC(2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(OCCc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H39ClFN3O4/c1-20-27(29(30(38)39)41-31(2,3)4)28(37-14-12-32(5,6)13-15-37)24(19-35-20)26-10-9-23(18-36-26)40-16-11-21-7-8-22(34)17-25(21)33/h7-10,17-19,29H,11-16H2,1-6H3,(H,38,39)/t29-/m0/s1
InChIKeyCCDOXFRNTJSVGU-LJAQVGFWSA-N
MW584.13 g/mol
LogP7.43
Rot. Bonds9

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

(2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146000327) has the molecular formula C32H39ClFN3O4 and a molecular weight of 584.13 g/mol. Its IUPAC name is (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146000327
Molecular FormulaC32H39ClFN3O4
Molecular Weight584.13 g/mol
Exact Mass583.26
IUPAC Name(2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(OCCc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H39ClFN3O4/c1-20-27(29(30(38)39)41-31(2,3)4)28(37-14-12-32(5,6)13-15-37)24(19-35-20)26-10-9-23(18-36-26)40-16-11-21-7-8-22(34)17-25(21)33/h7-10,17-19,29H,11-16H2,1-6H3,(H,38,39)/t29-/m0/s1
InChIKeyCCDOXFRNTJSVGU-LJAQVGFWSA-N
XLogP7.43
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[5-[5-[2-(2-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373491
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,5-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206785
2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373295
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373617
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(3-fluoropropoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146281916
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(4-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373635
(2S)-2-[5-[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000221
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373587
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-(5-methoxypentoxy)-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277375
(2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277271
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277206
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(5-propan-2-yloxy-2-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373549

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146000327) is (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CCDOXFRNTJSVGU-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H39ClFN3O4/c1-20-27(29(30(38)39)41-31(2,3)4)28(37-14-12-32(5,6)13-15-37)24(19-35-20)26-10-9-23(18-36-26)40-16-11-21-7-8-22(34)17-25(21)33/h7-10,17-19,29H,11-16H2,1-6H3,(H,38,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 584.13 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-[2-(2-chloro-4-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146000327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).