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

C38H44F2N4O4 — CID 135206676

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(Nc2cccnc2F)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H44F2N4O4/c1-24-30(33(36(45)46)48-37(2,3)4)32(44-21-18-38(5,6)19-22-44)31(35(42-24)43-29-8-7-20-41-34(29)40)26-11-15-28(16-12-26)47-23-17-25-9-13-27(39)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,42,43)(H,45,46)/t33-/m0/s1
InChIKeyPHEJLFVMLNCIAX-XIFFEERXSA-N
MW658.79 g/mol
LogP8.66
Rot. Bonds11

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206676) has the molecular formula C38H44F2N4O4 and a molecular weight of 658.79 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-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-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206676
Molecular FormulaC38H44F2N4O4
Molecular Weight658.79 g/mol
Exact Mass658.33
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(Nc2cccnc2F)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H44F2N4O4/c1-24-30(33(36(45)46)48-37(2,3)4)32(44-21-18-38(5,6)19-22-44)31(35(42-24)43-29-8-7-20-41-34(29)40)26-11-15-28(16-12-26)47-23-17-25-9-13-27(39)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,42,43)(H,45,46)/t33-/m0/s1
InChIKeyPHEJLFVMLNCIAX-XIFFEERXSA-N
XLogP8.66
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-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-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-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-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206676) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-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-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-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-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(Nc2cccnc2F)c(-c2ccc(OCCc3ccc(F)cc3)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-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PHEJLFVMLNCIAX-XIFFEERXSA-N. The full InChI is InChI=1S/C38H44F2N4O4/c1-24-30(33(36(45)46)48-37(2,3)4)32(44-21-18-38(5,6)19-22-44)31(35(42-24)43-29-8-7-20-41-34(29)40)26-11-15-28(16-12-26)47-23-17-25-9-13-27(39)14-10-25/h7-16,20,33H,17-19,21-23H2,1-6H3,(H,42,43)(H,45,46)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 658.79 g/mol, XLogP of 8.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-[(2-fluoro-3-pyridinyl)amino]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).