(2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid

C31H35FN2O6 — CID 118899500

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

(2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118899500) has the molecular formula C31H35FN2O6 and a molecular weight of 550.63 g/mol. Its IUPAC name is (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118899500
• Molecular Formula: C31H35FN2O6
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.25
• IUPAC Name: (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@H](OC)C2)c(F)cn1
• InChI: InChI=1S/C31H35FN2O6/c1-18(31(36)37)30(35)21-5-4-19-7-9-27(40-28(19)13-21)20-6-8-24(25-14-29(39-3)33-15-26(25)32)22(12-20)16-34-11-10-23(17-34)38-2/h4-6,8,12-15,18,23,27,30,35H,7,9-11,16-17H2,1-3H3,(H,36,37)/t18-,23-,27?,30+/m0/s1
• InChIKey: CHZIYLAIEGXMJO-HDTBZRIGSA-N
• XLogP: 4.94
• TPSA: 101.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid (CID 118899500) is (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid.

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

The canonical SMILES for (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)cc2CN2CC[C@H](OC)C2)c(F)cn1.

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

The InChIKey is CHZIYLAIEGXMJO-HDTBZRIGSA-N. The full InChI is InChI=1S/C31H35FN2O6/c1-18(31(36)37)30(35)21-5-4-19-7-9-27(40-28(19)13-21)20-6-8-24(25-14-29(39-3)33-15-26(25)32)22(12-20)16-34-11-10-23(17-34)38-2/h4-6,8,12-15,18,23,27,30,35H,7,9-11,16-17H2,1-3H3,(H,36,37)/t18-,23-,27?,30+/m0/s1.

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

(2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 550.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118899500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).