4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

C23H17ClFN3O3 — CID 145013893

IUPAC4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1ncc(Cl)c2ccnc(Oc3ccc(F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17ClFN3O3/c1-13(14-2-4-15(5-3-14)23(29)30)28-21-20-18(19(24)12-27-21)10-11-26-22(20)31-17-8-6-16(25)7-9-17/h2-13H,1H3,(H,27,28)(H,29,30)/t13-/m0/s1
InChIKeyXKIVAQPGXIMQTO-ZDUSSCGKSA-N
MW437.86 g/mol
LogP6.09
Rot. Bonds6

About 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (PubChem CID 145013893) has the molecular formula C23H17ClFN3O3 and a molecular weight of 437.86 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
PubChem CID145013893
Molecular FormulaC23H17ClFN3O3
Molecular Weight437.86 g/mol
Exact Mass437.09
IUPAC Name4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1ncc(Cl)c2ccnc(Oc3ccc(F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H17ClFN3O3/c1-13(14-2-4-15(5-3-14)23(29)30)28-21-20-18(19(24)12-27-21)10-11-26-22(20)31-17-8-6-16(25)7-9-17/h2-13H,1H3,(H,27,28)(H,29,30)/t13-/m0/s1
InChIKeyXKIVAQPGXIMQTO-ZDUSSCGKSA-N
XLogP6.09
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.86
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (CID 145013893) is 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is C[C@H](Nc1ncc(Cl)c2ccnc(Oc3ccc(F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The InChIKey is XKIVAQPGXIMQTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17ClFN3O3/c1-13(14-2-4-15(5-3-14)23(29)30)28-21-20-18(19(24)12-27-21)10-11-26-22(20)31-17-8-6-16(25)7-9-17/h2-13H,1H3,(H,27,28)(H,29,30)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid has a molecular weight of 437.86 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 145013893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).