cyclopropane;ethane;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

C36H47FN2O4 — CID 145015985

About cyclopropane;ethane;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

cyclopropane;ethane;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 145015985) has the molecular formula C36H47FN2O4 and a molecular weight of 590.78 g/mol. Its IUPAC name is cyclopropane;ethane;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: cyclopropane;ethane;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: 145015985
• Molecular Formula: C36H47FN2O4
• Molecular Weight: 590.78 g/mol
• Exact Mass: 590.35
• IUPAC Name: cyclopropane;ethane;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: C1CC1.CC.COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2C(C)N2CCCC2)c(F)cn1
• InChI: InChI=1S/C31H35FN2O4.C3H6.C2H6/c1-19(31(35)36)14-21-6-7-22-9-11-28(38-29(22)15-21)23-8-10-24(26-17-30(37-3)33-18-27(26)32)25(16-23)20(2)34-12-4-5-13-34;1-2-3-1;1-2/h6-8,10,15-20,28H,4-5,9,11-14H2,1-3H3,(H,35,36);1-3H2;1-2H3
• InChIKey: SGSZWCVPOBOUAB-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.78
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopropane;ethane;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 cyclopropane;ethane;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 145015985) is cyclopropane;ethane;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 cyclopropane;ethane;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 cyclopropane;ethane;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 C1CC1.CC.COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2C(C)N2CCCC2)c(F)cn1.

What is the InChIKey of cyclopropane;ethane;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 SGSZWCVPOBOUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4.C3H6.C2H6/c1-19(31(35)36)14-21-6-7-22-9-11-28(38-29(22)15-21)23-8-10-24(26-17-30(37-3)33-18-27(26)32)25(16-23)20(2)34-12-4-5-13-34;1-2-3-1;1-2/h6-8,10,15-20,28H,4-5,9,11-14H2,1-3H3,(H,35,36);1-3H2;1-2H3.

What are the key properties of cyclopropane;ethane;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?

cyclopropane;ethane;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 590.78 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;ethane;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 145015985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).