(2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H44FN5O5 — CID 146277278

IUPAC(2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3C(N)=O)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H44FN5O5/c1-21-28(30(32(42)43)45-33(2,3)4)29(40-14-12-34(5,6)13-15-40)25(20-37-21)26-10-9-23(19-38-26)39(7)16-17-44-27-11-8-22(35)18-24(27)31(36)41/h8-11,18-20,30H,12-17H2,1-7H3,(H2,36,41)(H,42,43)/t30-/m0/s1
InChIKeyZQZLMCQWXKUEAR-PMERELPUSA-N
MW621.75 g/mol
LogP5.77
Rot. Bonds11

About (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277278) has the molecular formula C34H44FN5O5 and a molecular weight of 621.75 g/mol. Its IUPAC name is (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146277278
Molecular FormulaC34H44FN5O5
Molecular Weight621.75 g/mol
Exact Mass621.33
IUPAC Name(2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3C(N)=O)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H44FN5O5/c1-21-28(30(32(42)43)45-33(2,3)4)29(40-14-12-34(5,6)13-15-40)25(20-37-21)26-10-9-23(19-38-26)39(7)16-17-44-27-11-8-22(35)18-24(27)31(36)41/h8-11,18-20,30H,12-17H2,1-7H3,(H2,36,41)(H,42,43)/t30-/m0/s1
InChIKeyZQZLMCQWXKUEAR-PMERELPUSA-N
XLogP5.77
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277278) is (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3C(N)=O)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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZQZLMCQWXKUEAR-PMERELPUSA-N. The full InChI is InChI=1S/C34H44FN5O5/c1-21-28(30(32(42)43)45-33(2,3)4)29(40-14-12-34(5,6)13-15-40)25(20-37-21)26-10-9-23(19-38-26)39(7)16-17-44-27-11-8-22(35)18-24(27)31(36)41/h8-11,18-20,30H,12-17H2,1-7H3,(H2,36,41)(H,42,43)/t30-/m0/s1.
What are the key properties of (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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 621.75 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-[2-(2-carbamoyl-4-fluorophenoxy)ethyl-methylamino]-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 146277278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).