2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid

C26H20FN3O4 — CID 70317544

IUPAC2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F
InChIInChI=1S/C26H20FN3O4/c27-22-12-16(6-7-17(22)13-23(31)32)15-3-1-4-19(11-15)30-14-21(26(34)29-18-8-9-18)24(33)20-5-2-10-28-25(20)30/h1-7,10-12,14,18H,8-9,13H2,(H,29,34)(H,31,32)
InChIKeyYKNMEYSBQRUHPG-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid

2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid (PubChem CID 70317544) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
PubChem CID70317544
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F
InChIInChI=1S/C26H20FN3O4/c27-22-12-16(6-7-17(22)13-23(31)32)15-3-1-4-19(11-15)30-14-21(26(34)29-18-8-9-18)24(33)20-5-2-10-28-25(20)30/h1-7,10-12,14,18H,8-9,13H2,(H,29,34)(H,31,32)
InChIKeyYKNMEYSBQRUHPG-UHFFFAOYSA-N
XLogP3.71
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid (CID 70317544) is 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc1F.
What is the InChIKey of 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid?
The InChIKey is YKNMEYSBQRUHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c27-22-12-16(6-7-17(22)13-23(31)32)15-3-1-4-19(11-15)30-14-21(26(34)29-18-8-9-18)24(33)20-5-2-10-28-25(20)30/h1-7,10-12,14,18H,8-9,13H2,(H,29,34)(H,31,32).
What are the key properties of 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid?
2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid has a molecular weight of 457.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 70317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).