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

C22H20ClN5O3 — CID 135385606

IUPAC6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12)C1CC1
InChIInChI=1S/C22H20ClN5O3/c1-11(12-3-4-12)25-17-9-20(29)28(2)19-6-5-13(7-14(17)19)26-16-8-18(22(30)31)27-21(23)15(16)10-24/h5-9,11-12,25H,3-4H2,1-2H3,(H,26,27)(H,30,31)/t11-/m1/s1
InChIKeyXPAZEHNQUQAZRT-LLVKDONJSA-N
MW437.89 g/mol
LogP4.11
Rot. Bonds6

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

6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385606) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID135385606
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC Name6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12)C1CC1
InChIInChI=1S/C22H20ClN5O3/c1-11(12-3-4-12)25-17-9-20(29)28(2)19-6-5-13(7-14(17)19)26-16-8-18(22(30)31)27-21(23)15(16)10-24/h5-9,11-12,25H,3-4H2,1-2H3,(H,26,27)(H,30,31)/t11-/m1/s1
InChIKeyXPAZEHNQUQAZRT-LLVKDONJSA-N
XLogP4.11
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.11
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-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385606) is 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12)C1CC1.
What is the InChIKey of 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is XPAZEHNQUQAZRT-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-11(12-3-4-12)25-17-9-20(29)28(2)19-6-5-13(7-14(17)19)26-16-8-18(22(30)31)27-21(23)15(16)10-24/h5-9,11-12,25H,3-4H2,1-2H3,(H,26,27)(H,30,31)/t11-/m1/s1.
What are the key properties of 6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[4-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 437.89 g/mol, XLogP of 4.11, 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-[[(1R)-1-cyclopropylethyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).