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

C37H43F2N5O4 — CID 135206476

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(Nc2ncccn2)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H43F2N5O4/c1-23-29(32(34(45)46)48-36(2,3)4)31(44-19-15-37(5,6)16-20-44)30(33(42-23)43-35-40-17-7-18-41-35)25-10-13-28(27(39)22-25)47-21-14-24-8-11-26(38)12-9-24/h7-13,17-18,22,32H,14-16,19-21H2,1-6H3,(H,45,46)(H,40,41,42,43)/t32-/m0/s1
InChIKeyJOFAAEDHSRUIBO-YTTGMZPUSA-N
MW659.78 g/mol
LogP8.06
Rot. Bonds11

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206476) has the molecular formula C37H43F2N5O4 and a molecular weight of 659.78 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206476
Molecular FormulaC37H43F2N5O4
Molecular Weight659.78 g/mol
Exact Mass659.33
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(Nc2ncccn2)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H43F2N5O4/c1-23-29(32(34(45)46)48-36(2,3)4)31(44-19-15-37(5,6)16-20-44)30(33(42-23)43-35-40-17-7-18-41-35)25-10-13-28(27(39)22-25)47-21-14-24-8-11-26(38)12-9-24/h7-13,17-18,22,32H,14-16,19-21H2,1-6H3,(H,45,46)(H,40,41,42,43)/t32-/m0/s1
InChIKeyJOFAAEDHSRUIBO-YTTGMZPUSA-N
XLogP8.06
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-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-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206476) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-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-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(Nc2ncccn2)c(-c2ccc(OCCc3ccc(F)cc3)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-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JOFAAEDHSRUIBO-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H43F2N5O4/c1-23-29(32(34(45)46)48-36(2,3)4)31(44-19-15-37(5,6)16-20-44)30(33(42-23)43-35-40-17-7-18-41-35)25-10-13-28(27(39)22-25)47-21-14-24-8-11-26(38)12-9-24/h7-13,17-18,22,32H,14-16,19-21H2,1-6H3,(H,45,46)(H,40,41,42,43)/t32-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 659.78 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(pyrimidin-2-ylamino)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).