(2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C31H35FN2O4 — CID 166978285

About (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166978285) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 166978285
• Molecular Formula: C31H35FN2O4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC2)c(F)cn1
• InChI: InChI=1S/C31H35FN2O4/c1-20(31(35)36)14-21-6-7-22-9-11-28(38-29(22)15-21)23-8-10-25(26-17-30(37-2)33-18-27(26)32)24(16-23)19-34-12-4-3-5-13-34/h6-8,10,15-18,20,28H,3-5,9,11-14,19H2,1-2H3,(H,35,36)/t20-,28?/m0/s1
• InChIKey: ZOJQMDKCDNNFFC-CQHAJPFMSA-N
• XLogP: 6.21
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166978285) is (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC2)c(F)cn1.

What is the InChIKey of (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is ZOJQMDKCDNNFFC-CQHAJPFMSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-20(31(35)36)14-21-6-7-22-9-11-28(38-29(22)15-21)23-8-10-25(26-17-30(37-2)33-18-27(26)32)24(16-23)19-34-12-4-3-5-13-34/h6-8,10,15-18,20,28H,3-5,9,11-14,19H2,1-2H3,(H,35,36)/t20-,28?/m0/s1.

What are the key properties of (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 518.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166978285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).