1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol

C19H16ClF3N4O — CID 142084252

IUPAC1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol
SMILESC=C1C(C)=CN(c2nc(N)c(F)cc2F)c2c1cc(F)c(N1CC(O)C1)c2Cl
InChIInChI=1S/C19H16ClF3N4O/c1-8-5-27(19-14(23)4-13(22)18(24)25-19)16-11(9(8)2)3-12(21)17(15(16)20)26-6-10(28)7-26/h3-5,10,28H,2,6-7H2,1H3,(H2,24,25)
InChIKeyYGYFOBXFZLFBRR-UHFFFAOYSA-N
MW408.81 g/mol
LogP3.98
Rot. Bonds2

About 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol

1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol (PubChem CID 142084252) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol
PubChem CID142084252
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol
SMILESC=C1C(C)=CN(c2nc(N)c(F)cc2F)c2c1cc(F)c(N1CC(O)C1)c2Cl
InChIInChI=1S/C19H16ClF3N4O/c1-8-5-27(19-14(23)4-13(22)18(24)25-19)16-11(9(8)2)3-12(21)17(15(16)20)26-6-10(28)7-26/h3-5,10,28H,2,6-7H2,1H3,(H2,24,25)
InChIKeyYGYFOBXFZLFBRR-UHFFFAOYSA-N
XLogP3.98
TPSA65.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol?
The IUPAC name of 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol (CID 142084252) is 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol.
What is the SMILES notation for 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol?
The canonical SMILES for 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol is C=C1C(C)=CN(c2nc(N)c(F)cc2F)c2c1cc(F)c(N1CC(O)C1)c2Cl.
What is the InChIKey of 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol?
The InChIKey is YGYFOBXFZLFBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c1-8-5-27(19-14(23)4-13(22)18(24)25-19)16-11(9(8)2)3-12(21)17(15(16)20)26-6-10(28)7-26/h3-5,10,28H,2,6-7H2,1H3,(H2,24,25).
What are the key properties of 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol?
1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol has a molecular weight of 408.81 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-3-methyl-4-methylidenequinolin-7-yl]azetidin-3-ol is sourced from PubChem (CID 142084252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).