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

C34H41FN2O4 — CID 118899527

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

(2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118899527) has the molecular formula C34H41FN2O4 and a molecular weight of 560.71 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 118899527
• Molecular Formula: C34H41FN2O4
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.31
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: CCN(Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)c(F)cc1-c1ccnc(OC)c1)C(C)C
• InChI: InChI=1S/C34H41FN2O4/c1-6-37(20(2)3)19-26-15-28(29(35)18-27(26)24-13-14-36-32(17-24)40-5)30-12-11-22-7-10-25(16-31(22)41-30)33(23-8-9-23)21(4)34(38)39/h7,10,13-18,20-21,23,30,33H,6,8-9,11-12,19H2,1-5H3,(H,38,39)/t21-,30?,33-/m0/s1
• InChIKey: JKMIBTJBNHTKCW-QPTNFUNOSA-N
• XLogP: 7.41
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118899527) is (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

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

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CCN(Cc1cc(C2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)c(F)cc1-c1ccnc(OC)c1)C(C)C.

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

The InChIKey is JKMIBTJBNHTKCW-QPTNFUNOSA-N. The full InChI is InChI=1S/C34H41FN2O4/c1-6-37(20(2)3)19-26-15-28(29(35)18-27(26)24-13-14-36-32(17-24)40-5)30-12-11-22-7-10-25(16-31(22)41-30)33(23-8-9-23)21(4)34(38)39/h7,10,13-18,20-21,23,30,33H,6,8-9,11-12,19H2,1-5H3,(H,38,39)/t21-,30?,33-/m0/s1.

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

(2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 560.71 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[2-[5-[[ethyl(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118899527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).