cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C32H40FN3O4 — CID 145016191

About cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 145016191) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 145016191
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: C1CC1.CCN(CC)Cc1cc(C2CCc3ccc(CC(C)C(=O)O)cc3O2)ncc1-c1cc(OC)ncc1F
• InChI: InChI=1S/C29H34FN3O4.C3H6/c1-5-33(6-2)17-21-13-25(31-15-23(21)22-14-28(36-4)32-16-24(22)30)26-10-9-20-8-7-19(12-27(20)37-26)11-18(3)29(34)35;1-2-3-1/h7-8,12-16,18,26H,5-6,9-11,17H2,1-4H3,(H,34,35);1-3H2
• InChIKey: JOMOGTYMIMMWML-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 145016191) is cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C1CC1.CCN(CC)Cc1cc(C2CCc3ccc(CC(C)C(=O)O)cc3O2)ncc1-c1cc(OC)ncc1F.

What is the InChIKey of cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is JOMOGTYMIMMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4.C3H6/c1-5-33(6-2)17-21-13-25(31-15-23(21)22-14-28(36-4)32-16-24(22)30)26-10-9-20-8-7-19(12-27(20)37-26)11-18(3)29(34)35;1-2-3-1/h7-8,12-16,18,26H,5-6,9-11,17H2,1-4H3,(H,34,35);1-3H2.

What are the key properties of cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 549.69 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145016191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).