3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one

C27H28ClF2N5O2 — CID 118400021

IUPAC3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(F)ccc(Cl)c2F)c(=O)n3CC)nc1
InChIInChI=1S/C27H28ClF2N5O2/c1-4-34(5-2)11-12-37-18-7-10-23(32-16-18)33-24-14-22-17(15-31-24)13-19(27(36)35(22)6-3)25-21(29)9-8-20(28)26(25)30/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,31,32,33)
InChIKeyNYODZZBZDWAACH-UHFFFAOYSA-N
MW528.00 g/mol
LogP5.87
Rot. Bonds10

About 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one

3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one (PubChem CID 118400021) has the molecular formula C27H28ClF2N5O2 and a molecular weight of 528.00 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
PubChem CID118400021
Molecular FormulaC27H28ClF2N5O2
Molecular Weight528.00 g/mol
Exact Mass527.19
IUPAC Name3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
SMILESCCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(F)ccc(Cl)c2F)c(=O)n3CC)nc1
InChIInChI=1S/C27H28ClF2N5O2/c1-4-34(5-2)11-12-37-18-7-10-23(32-16-18)33-24-14-22-17(15-31-24)13-19(27(36)35(22)6-3)25-21(29)9-8-20(28)26(25)30/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,31,32,33)
InChIKeyNYODZZBZDWAACH-UHFFFAOYSA-N
XLogP5.87
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The IUPAC name of 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one (CID 118400021) is 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one is CCN(CC)CCOc1ccc(Nc2cc3c(cn2)cc(-c2c(F)ccc(Cl)c2F)c(=O)n3CC)nc1.
What is the InChIKey of 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
The InChIKey is NYODZZBZDWAACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O2/c1-4-34(5-2)11-12-37-18-7-10-23(32-16-18)33-24-14-22-17(15-31-24)13-19(27(36)35(22)6-3)25-21(29)9-8-20(28)26(25)30/h7-10,13-16H,4-6,11-12H2,1-3H3,(H,31,32,33).
What are the key properties of 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one?
3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one has a molecular weight of 528.00 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 118400021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).