1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

C16H13ClFN3O2 — CID 122052397

IUPAC1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2c(C#N)cnc3c(F)ccc(Cl)c23)C1
InChIInChI=1S/C16H13ClFN3O2/c1-16(15(22)23)4-5-21(8-16)14-9(6-19)7-20-13-11(18)3-2-10(17)12(13)14/h2-3,7H,4-5,8H2,1H3,(H,22,23)
InChIKeyATNAAIIAEBQVAA-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.20
Rot. Bonds2

About 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid

1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122052397) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122052397
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2c(C#N)cnc3c(F)ccc(Cl)c23)C1
InChIInChI=1S/C16H13ClFN3O2/c1-16(15(22)23)4-5-21(8-16)14-9(6-19)7-20-13-11(18)3-2-10(17)12(13)14/h2-3,7H,4-5,8H2,1H3,(H,22,23)
InChIKeyATNAAIIAEBQVAA-UHFFFAOYSA-N
XLogP3.20
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid (CID 122052397) is 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2c(C#N)cnc3c(F)ccc(Cl)c23)C1.
What is the InChIKey of 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ATNAAIIAEBQVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-16(15(22)23)4-5-21(8-16)14-9(6-19)7-20-13-11(18)3-2-10(17)12(13)14/h2-3,7H,4-5,8H2,1H3,(H,22,23).
What are the key properties of 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid?
1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 333.75 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-cyano-8-fluoroquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).