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

C36H45FN4O5 — CID 121294340

IUPAC3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2nc(C)ccc2F)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H45FN4O5/c1-23-6-11-30(37)34(39-23)41(22-36(2,3)4)35(44)28-10-9-27(45-5)19-31(28)40-16-13-24(14-17-40)21-46-32-18-26(12-15-38-32)29(20-33(42)43)25-7-8-25/h6,9-12,15,18-19,24-25,29H,7-8,13-14,16-17,20-22H2,1-5H3,(H,42,43)
InChIKeyRGULOQMFGNEDAR-UHFFFAOYSA-N
MW632.78 g/mol
LogP6.89
Rot. Bonds12

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

3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294340) 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-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294340
Molecular FormulaC36H45FN4O5
Molecular Weight632.78 g/mol
Exact Mass632.34
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2nc(C)ccc2F)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H45FN4O5/c1-23-6-11-30(37)34(39-23)41(22-36(2,3)4)35(44)28-10-9-27(45-5)19-31(28)40-16-13-24(14-17-40)21-46-32-18-26(12-15-38-32)29(20-33(42)43)25-7-8-25/h6,9-12,15,18-19,24-25,29H,7-8,13-14,16-17,20-22H2,1-5H3,(H,42,43)
InChIKeyRGULOQMFGNEDAR-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

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294340) is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2nc(C)ccc2F)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is RGULOQMFGNEDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O5/c1-23-6-11-30(37)34(39-23)41(22-36(2,3)4)35(44)28-10-9-27(45-5)19-31(28)40-16-13-24(14-17-40)21-46-32-18-26(12-15-38-32)29(20-33(42)43)25-7-8-25/h6,9-12,15,18-19,24-25,29H,7-8,13-14,16-17,20-22H2,1-5H3,(H,42,43).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-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-(3-fluoro-6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).