5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid

C30H27ClFN3O3 — CID 76526734

IUPAC5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CCCc4cc(Cl)ccc43)cnc2nc1-c1ccc(F)cc1
InChIInChI=1S/C30H27ClFN3O3/c31-23-10-13-25-19(16-23)5-3-6-26(25)34-30(38)22-15-21-14-20(4-1-2-7-27(36)37)28(35-29(21)33-17-22)18-8-11-24(32)12-9-18/h8-17,26H,1-7H2,(H,34,38)(H,36,37)
InChIKeyVRUYVNDZFIPSDM-UHFFFAOYSA-N
MW532.02 g/mol
LogP6.69
Rot. Bonds8

About 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid

5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid (PubChem CID 76526734) has the molecular formula C30H27ClFN3O3 and a molecular weight of 532.02 g/mol. Its IUPAC name is 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid
PubChem CID76526734
Molecular FormulaC30H27ClFN3O3
Molecular Weight532.02 g/mol
Exact Mass531.17
IUPAC Name5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CCCc4cc(Cl)ccc43)cnc2nc1-c1ccc(F)cc1
InChIInChI=1S/C30H27ClFN3O3/c31-23-10-13-25-19(16-23)5-3-6-26(25)34-30(38)22-15-21-14-20(4-1-2-7-27(36)37)28(35-29(21)33-17-22)18-8-11-24(32)12-9-18/h8-17,26H,1-7H2,(H,34,38)(H,36,37)
InChIKeyVRUYVNDZFIPSDM-UHFFFAOYSA-N
XLogP6.69
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid (CID 76526734) is 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)NC3CCCc4cc(Cl)ccc43)cnc2nc1-c1ccc(F)cc1.
What is the InChIKey of 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid?
The InChIKey is VRUYVNDZFIPSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O3/c31-23-10-13-25-19(16-23)5-3-6-26(25)34-30(38)22-15-21-14-20(4-1-2-7-27(36)37)28(35-29(21)33-17-22)18-8-11-24(32)12-9-18/h8-17,26H,1-7H2,(H,34,38)(H,36,37).
What are the key properties of 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid?
5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid has a molecular weight of 532.02 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid is sourced from PubChem (CID 76526734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).