6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C22H21ClFN5O2 — CID 169123259

IUPAC6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESC[C@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC[C@H]1Nc1ccc(F)cc1O
InChIInChI=1S/C22H21ClFN5O2/c1-12-11-29(8-7-15(12)26-16-4-3-13(24)9-18(16)30)21-14(10-25)22(31)28(2)17-5-6-19(23)27-20(17)21/h3-6,9,12,15,26,30H,7-8,11H2,1-2H3/t12-,15+/m0/s1
InChIKeyVHZAFUZUEHUBAL-SWLSCSKDSA-N
MW441.89 g/mol
LogP3.63
Rot. Bonds3

About 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 169123259) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID169123259
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESC[C@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC[C@H]1Nc1ccc(F)cc1O
InChIInChI=1S/C22H21ClFN5O2/c1-12-11-29(8-7-15(12)26-16-4-3-13(24)9-18(16)30)21-14(10-25)22(31)28(2)17-5-6-19(23)27-20(17)21/h3-6,9,12,15,26,30H,7-8,11H2,1-2H3/t12-,15+/m0/s1
InChIKeyVHZAFUZUEHUBAL-SWLSCSKDSA-N
XLogP3.63
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 169123259) is 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is C[C@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC[C@H]1Nc1ccc(F)cc1O.
What is the InChIKey of 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is VHZAFUZUEHUBAL-SWLSCSKDSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-12-11-29(8-7-15(12)26-16-4-3-13(24)9-18(16)30)21-14(10-25)22(31)28(2)17-5-6-19(23)27-20(17)21/h3-6,9,12,15,26,30H,7-8,11H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 441.89 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidin-1-yl]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 169123259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).