1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone

C27H30ClFN4O4 — CID 90880878

About 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone

1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 90880878) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone
• PubChem CID: 90880878
• Molecular Formula: C27H30ClFN4O4
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone
• SMILES: COc1ccc(F)c(Cl)c1CCOc1c(N)ncc2c(C3=CCN(C(=O)CN4CCCC4)CC3)coc12
• InChI: InChI=1S/C27H30ClFN4O4/c1-35-22-5-4-21(29)24(28)18(22)8-13-36-26-25-19(14-31-27(26)30)20(16-37-25)17-6-11-33(12-7-17)23(34)15-32-9-2-3-10-32/h4-6,14,16H,2-3,7-13,15H2,1H3,(H2,30,31)
• InChIKey: UREBIOSHFBZRMA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 94.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?

The IUPAC name of 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone (CID 90880878) is 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone.

What is the SMILES notation for 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?

The canonical SMILES for 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone is COc1ccc(F)c(Cl)c1CCOc1c(N)ncc2c(C3=CCN(C(=O)CN4CCCC4)CC3)coc12.

What is the InChIKey of 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?

The InChIKey is UREBIOSHFBZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-35-22-5-4-21(29)24(28)18(22)8-13-36-26-25-19(14-31-27(26)30)20(16-37-25)17-6-11-33(12-7-17)23(34)15-32-9-2-3-10-32/h4-6,14,16H,2-3,7-13,15H2,1H3,(H2,30,31).

What are the key properties of 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone?

1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 529.01 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-7-[2-(2-chloro-3-fluoro-6-methoxyphenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90880878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).