6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

C19H15ClFN5O3 — CID 135385569

IUPAC6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C19H15ClFN5O3/c1-26-16-3-2-10(6-11(16)13(8-17(26)27)23-5-4-21)24-14-7-15(19(28)29)25-18(20)12(14)9-22/h2-3,6-8,23H,4-5H2,1H3,(H,24,25)(H,28,29)
InChIKeyTVIVKBSITZDLRH-UHFFFAOYSA-N
MW415.81 g/mol
LogP3.28
Rot. Bonds6

About 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385569) has the molecular formula C19H15ClFN5O3 and a molecular weight of 415.81 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID135385569
Molecular FormulaC19H15ClFN5O3
Molecular Weight415.81 g/mol
Exact Mass415.08
IUPAC Name6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C19H15ClFN5O3/c1-26-16-3-2-10(6-11(16)13(8-17(26)27)23-5-4-21)24-14-7-15(19(28)29)25-18(20)12(14)9-22/h2-3,6-8,23H,4-5H2,1H3,(H,24,25)(H,28,29)
InChIKeyTVIVKBSITZDLRH-UHFFFAOYSA-N
XLogP3.28
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385569) is 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is Cn1c(=O)cc(NCCF)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is TVIVKBSITZDLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O3/c1-26-16-3-2-10(6-11(16)13(8-17(26)27)23-5-4-21)24-14-7-15(19(28)29)25-18(20)12(14)9-22/h2-3,6-8,23H,4-5H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 415.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[4-(2-fluoroethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).