(2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C34H37FN2O4 — CID 130288349

About (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130288349) has the molecular formula C34H37FN2O4 and a molecular weight of 556.68 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 130288349
• Molecular Formula: C34H37FN2O4
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.27
• IUPAC Name: (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC3CC32)c(F)cn1
• InChI: InChI=1S/C34H37FN2O4/c1-19(34(38)39)33(21-4-5-21)24-6-3-20-8-10-30(41-31(20)15-24)23-7-9-26(27-16-32(40-2)36-17-28(27)35)25(13-23)18-37-12-11-22-14-29(22)37/h3,6-7,9,13,15-17,19,21-22,29-30,33H,4-5,8,10-12,14,18H2,1-2H3,(H,38,39)/t19-,22?,29?,30?,33-/m0/s1
• InChIKey: VECAKZUGWOIBEJ-USUXKDSASA-N
• XLogP: 6.77
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130288349) is (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC3CC32)c(F)cn1.

What is the InChIKey of (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is VECAKZUGWOIBEJ-USUXKDSASA-N. The full InChI is InChI=1S/C34H37FN2O4/c1-19(34(38)39)33(21-4-5-21)24-6-3-20-8-10-30(41-31(20)15-24)23-7-9-26(27-16-32(40-2)36-17-28(27)35)25(13-23)18-37-12-11-22-14-29(22)37/h3,6-7,9,13,15-17,19,21-22,29-30,33H,4-5,8,10-12,14,18H2,1-2H3,(H,38,39)/t19-,22?,29?,30?,33-/m0/s1.

What are the key properties of (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

(2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 556.68 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[2-[3-(2-azabicyclo[3.1.0]hexan-2-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 130288349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).