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

C32H38ClF2N3O5 — CID 155925641

IUPAC(2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2cnc(OCCOc3ccc(Cl)cc3F)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H38ClF2N3O5/c1-19-26(28(30(39)40)43-31(2,3)4)27(38-11-9-32(5,6)10-12-38)22(18-36-19)20-15-24(35)29(37-17-20)42-14-13-41-25-8-7-21(33)16-23(25)34/h7-8,15-18,28H,9-14H2,1-6H3,(H,39,40)/t28-/m0/s1
InChIKeyQNONKTFNSGHOEL-NDEPHWFRSA-N
MW618.12 g/mol
LogP7.41
Rot. Bonds10

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

(2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155925641) has the molecular formula C32H38ClF2N3O5 and a molecular weight of 618.12 g/mol. Its IUPAC name is (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-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-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155925641
Molecular FormulaC32H38ClF2N3O5
Molecular Weight618.12 g/mol
Exact Mass617.25
IUPAC Name(2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2cnc(OCCOc3ccc(Cl)cc3F)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H38ClF2N3O5/c1-19-26(28(30(39)40)43-31(2,3)4)27(38-11-9-32(5,6)10-12-38)22(18-36-19)20-15-24(35)29(37-17-20)42-14-13-41-25-8-7-21(33)16-23(25)34/h7-8,15-18,28H,9-14H2,1-6H3,(H,39,40)/t28-/m0/s1
InChIKeyQNONKTFNSGHOEL-NDEPHWFRSA-N
XLogP7.41
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.12
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-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-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155925641) is (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-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-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-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-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OCCOc3ccc(Cl)cc3F)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QNONKTFNSGHOEL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38ClF2N3O5/c1-19-26(28(30(39)40)43-31(2,3)4)27(38-11-9-32(5,6)10-12-38)22(18-36-19)20-15-24(35)29(37-17-20)42-14-13-41-25-8-7-21(33)16-23(25)34/h7-8,15-18,28H,9-14H2,1-6H3,(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.12 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[6-[2-(4-chloro-2-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155925641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).