1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone

C28H26ClFN4O2 — CID 136927258

IUPAC1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1Nc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C28H26ClFN4O2/c1-17(35)21-16-31-25-8-7-24(19-14-22(29)28(36)23(30)15-19)33-27(25)26(21)32-20-6-4-5-18(13-20)9-12-34-10-2-3-11-34/h4-8,13-16,36H,2-3,9-12H2,1H3,(H,31,32)
InChIKeyUOWFDBQRXSPVDF-UHFFFAOYSA-N
MW504.99 g/mol
LogP6.38
Rot. Bonds7

About 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone (PubChem CID 136927258) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone
PubChem CID136927258
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC Name1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone
SMILESCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1Nc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C28H26ClFN4O2/c1-17(35)21-16-31-25-8-7-24(19-14-22(29)28(36)23(30)15-19)33-27(25)26(21)32-20-6-4-5-18(13-20)9-12-34-10-2-3-11-34/h4-8,13-16,36H,2-3,9-12H2,1H3,(H,31,32)
InChIKeyUOWFDBQRXSPVDF-UHFFFAOYSA-N
XLogP6.38
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Otssp167
CID 135398499
N-butyl-6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxamide
CID 156017682
Ethyl 4-[[4-(aminomethyl)cyclohexyl]amino]-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridine-3-carboxylate
CID 156018997
Ethyl 6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-(dimethylcarbamoyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156020608
Ethyl 6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[(dimethylamino)methyl]cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156021013
[4-[[3-Acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]methyl-dimethylazanium
CID 137160071
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
CID 136266645
1-[6-(3-Chloro-5-fluoro-4-hydroxyphenyl)-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
CID 136266647
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
CID 136266649
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[4-(piperazin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridin-3-yl]ethanone
CID 136266669
(2S)-N-[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 136266673
(S)-{4-[6-(3-Aminopiperidin-1-yl)pyridin-3-ylamino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl}(cyclopropyl)methanone
CID 136266674

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone?
The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone (CID 136927258) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1Nc1cccc(CCN2CCCC2)c1.
What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone?
The InChIKey is UOWFDBQRXSPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-17(35)21-16-31-25-8-7-24(19-14-22(29)28(36)23(30)15-19)33-27(25)26(21)32-20-6-4-5-18(13-20)9-12-34-10-2-3-11-34/h4-8,13-16,36H,2-3,9-12H2,1H3,(H,31,32).
What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone?
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone has a molecular weight of 504.99 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]-1,5-naphthyridin-3-yl]ethanone is sourced from PubChem (CID 136927258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).