N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide

C28H21F2N5O3 — CID 155545590

IUPACN-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIInChI=1S/C28H21F2N5O3/c1-2-25(36)35-24-14-19(9-11-31-24)38-23-8-7-18(13-21(23)30)34-28-26-22(10-12-32-28)33-15-20(27(26)37)16-3-5-17(29)6-4-16/h3-15H,2H2,1H3,(H,32,34)(H,33,37)(H,31,35,36)
InChIKeyPLODQYLMGYEBRS-UHFFFAOYSA-N
MW513.50 g/mol
LogP6.15
Rot. Bonds7

About N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide

N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide (PubChem CID 155545590) has the molecular formula C28H21F2N5O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide
PubChem CID155545590
Molecular FormulaC28H21F2N5O3
Molecular Weight513.50 g/mol
Exact Mass513.16
IUPAC NameN-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIInChI=1S/C28H21F2N5O3/c1-2-25(36)35-24-14-19(9-11-31-24)38-23-8-7-18(13-21(23)30)34-28-26-22(10-12-32-28)33-15-20(27(26)37)16-3-5-17(29)6-4-16/h3-15H,2H2,1H3,(H,32,34)(H,33,37)(H,31,35,36)
InChIKeyPLODQYLMGYEBRS-UHFFFAOYSA-N
XLogP6.15
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide?
The IUPAC name of N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide (CID 155545590) is N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1.
What is the InChIKey of N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide?
The InChIKey is PLODQYLMGYEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c1-2-25(36)35-24-14-19(9-11-31-24)38-23-8-7-18(13-21(23)30)34-28-26-22(10-12-32-28)33-15-20(27(26)37)16-3-5-17(29)6-4-16/h3-15H,2H2,1H3,(H,32,34)(H,33,37)(H,31,35,36).
What are the key properties of N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide?
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide has a molecular weight of 513.50 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide is sourced from PubChem (CID 155545590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).