3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid

C36H45FN4O5 — CID 121294510

IUPAC3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)c(F)cn3)CC2)c1
InChIInChI=1S/C36H45FN4O5/c1-23-7-6-8-32(39-23)41(22-36(2,3)4)35(44)27-12-11-26(45-5)17-31(27)40-15-13-24(14-16-40)21-46-33-18-29(30(37)20-38-33)28(19-34(42)43)25-9-10-25/h6-8,11-12,17-18,20,24-25,28H,9-10,13-16,19,21-22H2,1-5H3,(H,42,43)
InChIKeyWWMXXBSLLROGMD-UHFFFAOYSA-N
MW632.78 g/mol
LogP6.89
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid (PubChem CID 121294510) has the molecular formula C36H45FN4O5 and a molecular weight of 632.78 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid
PubChem CID121294510
Molecular FormulaC36H45FN4O5
Molecular Weight632.78 g/mol
Exact Mass632.34
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)c(F)cn3)CC2)c1
InChIInChI=1S/C36H45FN4O5/c1-23-7-6-8-32(39-23)41(22-36(2,3)4)35(44)27-12-11-26(45-5)17-31(27)40-15-13-24(14-16-40)21-46-33-18-29(30(37)20-38-33)28(19-34(42)43)25-9-10-25/h6-8,11-12,17-18,20,24-25,28H,9-10,13-16,19,21-22H2,1-5H3,(H,42,43)
InChIKeyWWMXXBSLLROGMD-UHFFFAOYSA-N
XLogP6.89
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid (CID 121294510) is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)c(F)cn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid?
The InChIKey is WWMXXBSLLROGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O5/c1-23-7-6-8-32(39-23)41(22-36(2,3)4)35(44)27-12-11-26(45-5)17-31(27)40-15-13-24(14-16-40)21-46-33-18-29(30(37)20-38-33)28(19-34(42)43)25-9-10-25/h6-8,11-12,17-18,20,24-25,28H,9-10,13-16,19,21-22H2,1-5H3,(H,42,43).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid has a molecular weight of 632.78 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-5-fluoro-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).