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

C35H43FN4O5 — CID 121294362

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

3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294362) has the molecular formula C35H43FN4O5 and a molecular weight of 618.75 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
• PubChem CID: 121294362
• Molecular Formula: C35H43FN4O5
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.32
• IUPAC Name: 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
• SMILES: COc1ccc(C(=O)N(CC(C)(C)F)c2cc(C)ccn2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C35H43FN4O5/c1-23-9-13-37-31(17-23)40(22-35(2,3)36)34(43)28-8-7-27(44-4)19-30(28)39-15-11-24(12-16-39)21-45-32-18-26(10-14-38-32)29(20-33(41)42)25-5-6-25/h7-10,13-14,17-19,24-25,29H,5-6,11-12,15-16,20-22H2,1-4H3,(H,41,42)
• InChIKey: JTIBIPREIMCAFL-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-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-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294362) is 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-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-fluoro-2-methylpropyl)-(4-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-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)F)c2cc(C)ccn2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?

The InChIKey is JTIBIPREIMCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O5/c1-23-9-13-37-31(17-23)40(22-35(2,3)36)34(43)28-8-7-27(44-4)19-30(28)39-15-11-24(12-16-39)21-45-32-18-26(10-14-38-32)29(20-33(41)42)25-5-6-25/h7-10,13-14,17-19,24-25,29H,5-6,11-12,15-16,20-22H2,1-4H3,(H,41,42).

What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?

3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 618.75 g/mol, XLogP of 6.45, 13 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-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).