2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid

C29H23FN4O4 — CID 87728932

IUPAC2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCCCN(C#N)C(=O)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIInChI=1S/C29H23FN4O4/c1-2-11-33(16-31)28(36)24-15-34(27-21(26(24)35)7-4-10-32-27)19-6-3-5-17(12-19)18-8-9-20(25(30)13-18)22-14-23(22)29(37)38/h3-10,12-13,15,22-23H,2,11,14H2,1H3,(H,37,38)
InChIKeyKUOUFHAWDZVJBO-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.71
Rot. Bonds7

About 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid

2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 87728932) has the molecular formula C29H23FN4O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID87728932
Molecular FormulaC29H23FN4O4
Molecular Weight510.53 g/mol
Exact Mass510.17
IUPAC Name2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCCCN(C#N)C(=O)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIInChI=1S/C29H23FN4O4/c1-2-11-33(16-31)28(36)24-15-34(27-21(26(24)35)7-4-10-32-27)19-6-3-5-17(12-19)18-8-9-20(25(30)13-18)22-14-23(22)29(37)38/h3-10,12-13,15,22-23H,2,11,14H2,1H3,(H,37,38)
InChIKeyKUOUFHAWDZVJBO-UHFFFAOYSA-N
XLogP4.71
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 87728932) is 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is CCCN(C#N)C(=O)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)c(F)c3)c2)c2ncccc2c1=O.
What is the InChIKey of 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KUOUFHAWDZVJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4/c1-2-11-33(16-31)28(36)24-15-34(27-21(26(24)35)7-4-10-32-27)19-6-3-5-17(12-19)18-8-9-20(25(30)13-18)22-14-23(22)29(37)38/h3-10,12-13,15,22-23H,2,11,14H2,1H3,(H,37,38).
What are the key properties of 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 510.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-[cyano(propyl)carbamoyl]-4-oxo-1,8-naphthyridin-1-yl]phenyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87728932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).