(2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C35H43FN2O4 — CID 130289414

About (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-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-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 130289414) has the molecular formula C35H43FN2O4 and a molecular weight of 574.74 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-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-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 130289414
• Molecular Formula: C35H43FN2O4
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.32
• IUPAC Name: (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: CCN(Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F)C(C)(C)C
• InChI: InChI=1S/C35H43FN2O4/c1-7-38(35(3,4)5)20-26-16-24(12-14-27(26)28-18-32(41-6)37-19-29(28)36)30-15-13-22-8-11-25(17-31(22)42-30)33(23-9-10-23)21(2)34(39)40/h8,11-12,14,16-19,21,23,30,33H,7,9-10,13,15,20H2,1-6H3,(H,39,40)/t21-,30?,33-/m0/s1
• InChIKey: COYIYTIORAANCW-QPTNFUNOSA-N
• XLogP: 7.80
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-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-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 130289414) is (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-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-[[tert-butyl(ethyl)amino]methyl]-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-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CCN(Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(OC)ncc1F)C(C)(C)C.

What is the InChIKey of (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is COYIYTIORAANCW-QPTNFUNOSA-N. The full InChI is InChI=1S/C35H43FN2O4/c1-7-38(35(3,4)5)20-26-16-24(12-14-27(26)28-18-32(41-6)37-19-29(28)36)30-15-13-22-8-11-25(17-31(22)42-30)33(23-9-10-23)21(2)34(39)40/h8,11-12,14,16-19,21,23,30,33H,7,9-10,13,15,20H2,1-6H3,(H,39,40)/t21-,30?,33-/m0/s1.

What are the key properties of (2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-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-[[tert-butyl(ethyl)amino]methyl]-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 574.74 g/mol, XLogP of 7.80, 10 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-[[tert-butyl(ethyl)amino]methyl]-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 130289414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).