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

C39H47FN4O4 — CID 135206438

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(Nc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C39H47FN4O4/c1-25-8-15-30(24-41-25)43-36-33(28-11-16-31(17-12-28)47-23-18-27-9-13-29(40)14-10-27)34(44-21-19-39(6,7)20-22-44)32(26(2)42-36)35(37(45)46)48-38(3,4)5/h8-17,24,35H,18-23H2,1-7H3,(H,42,43)(H,45,46)/t35-/m0/s1
InChIKeyPDARZULLIKADJI-DHUJRADRSA-N
MW654.83 g/mol
LogP8.83
Rot. Bonds11

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206438) has the molecular formula C39H47FN4O4 and a molecular weight of 654.83 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206438
Molecular FormulaC39H47FN4O4
Molecular Weight654.83 g/mol
Exact Mass654.36
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(Nc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)cn1
InChIInChI=1S/C39H47FN4O4/c1-25-8-15-30(24-41-25)43-36-33(28-11-16-31(17-12-28)47-23-18-27-9-13-29(40)14-10-27)34(44-21-19-39(6,7)20-22-44)32(26(2)42-36)35(37(45)46)48-38(3,4)5/h8-17,24,35H,18-23H2,1-7H3,(H,42,43)(H,45,46)/t35-/m0/s1
InChIKeyPDARZULLIKADJI-DHUJRADRSA-N
XLogP8.83
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206438) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(Nc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)cn1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PDARZULLIKADJI-DHUJRADRSA-N. The full InChI is InChI=1S/C39H47FN4O4/c1-25-8-15-30(24-41-25)43-36-33(28-11-16-31(17-12-28)47-23-18-27-9-13-29(40)14-10-27)34(44-21-19-39(6,7)20-22-44)32(26(2)42-36)35(37(45)46)48-38(3,4)5/h8-17,24,35H,18-23H2,1-7H3,(H,42,43)(H,45,46)/t35-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 654.83 g/mol, XLogP of 8.83, 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]-2-methyl-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).