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

C34H39FN2O4 — CID 130294171

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

(2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294171) has the molecular formula C34H39FN2O4 and a molecular weight of 558.69 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294171
• Molecular Formula: C34H39FN2O4
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.29
• IUPAC Name: (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2C(C)N2CCCC2)c(F)cn1
• InChI: InChI=1S/C34H39FN2O4/c1-20(34(38)39)33(23-7-8-23)25-9-6-22-11-13-30(41-31(22)17-25)24-10-12-26(28-18-32(40-3)36-19-29(28)35)27(16-24)21(2)37-14-4-5-15-37/h6,9-10,12,16-21,23,30,33H,4-5,7-8,11,13-15H2,1-3H3,(H,38,39)/t20-,21?,30?,33?/m0/s1
• InChIKey: JCLFVJVKABYDGU-UXHCRYOJSA-N
• XLogP: 7.33
• 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	558.69
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294171) is (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2C(C)N2CCCC2)c(F)cn1.

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

The InChIKey is JCLFVJVKABYDGU-UXHCRYOJSA-N. The full InChI is InChI=1S/C34H39FN2O4/c1-20(34(38)39)33(23-7-8-23)25-9-6-22-11-13-30(41-31(22)17-25)24-10-12-26(28-18-32(40-3)36-19-29(28)35)27(16-24)21(2)37-14-4-5-15-37/h6,9-10,12,16-21,23,30,33H,4-5,7-8,11,13-15H2,1-3H3,(H,38,39)/t20-,21?,30?,33?/m0/s1.

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

(2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 558.69 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).