2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine

C27H20ClFN4O — CID 71007868

IUPAC2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine
SMILESNCCOc1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1
InChIInChI=1S/C27H20ClFN4O/c28-20-6-7-25(29)24(13-20)26-14-23(22-5-2-9-32-27(22)33-26)19-11-18(15-31-16-19)17-3-1-4-21(12-17)34-10-8-30/h1-7,9,11-16H,8,10,30H2
InChIKeyROBBOVDGMQOWKO-UHFFFAOYSA-N
MW470.94 g/mol
LogP6.16
Rot. Bonds6

About 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine

2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine (PubChem CID 71007868) has the molecular formula C27H20ClFN4O and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine
PubChem CID71007868
Molecular FormulaC27H20ClFN4O
Molecular Weight470.94 g/mol
Exact Mass470.13
IUPAC Name2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine
SMILESNCCOc1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1
InChIInChI=1S/C27H20ClFN4O/c28-20-6-7-25(29)24(13-20)26-14-23(22-5-2-9-32-27(22)33-26)19-11-18(15-31-16-19)17-3-1-4-21(12-17)34-10-8-30/h1-7,9,11-16H,8,10,30H2
InChIKeyROBBOVDGMQOWKO-UHFFFAOYSA-N
XLogP6.16
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine?
The IUPAC name of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine (CID 71007868) is 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine.
What is the SMILES notation for 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine?
The canonical SMILES for 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine is NCCOc1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1.
What is the InChIKey of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine?
The InChIKey is ROBBOVDGMQOWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O/c28-20-6-7-25(29)24(13-20)26-14-23(22-5-2-9-32-27(22)33-26)19-11-18(15-31-16-19)17-3-1-4-21(12-17)34-10-8-30/h1-7,9,11-16H,8,10,30H2.
What are the key properties of 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine?
2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine has a molecular weight of 470.94 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenoxy]ethanamine is sourced from PubChem (CID 71007868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).