N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide

C20H18BrFN4O — CID 135125812

IUPACN-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
SMILESCc1cc(C)c2cc(C(=O)NC3CN(c4nccc(Br)c4F)C3)ccc2n1
InChIInChI=1S/C20H18BrFN4O/c1-11-7-12(2)24-17-4-3-13(8-15(11)17)20(27)25-14-9-26(10-14)19-18(22)16(21)5-6-23-19/h3-8,14H,9-10H2,1-2H3,(H,25,27)
InChIKeyLRAGGKDAWCJESA-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.77
Rot. Bonds3

About N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide

N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide (PubChem CID 135125812) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
PubChem CID135125812
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC NameN-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
SMILESCc1cc(C)c2cc(C(=O)NC3CN(c4nccc(Br)c4F)C3)ccc2n1
InChIInChI=1S/C20H18BrFN4O/c1-11-7-12(2)24-17-4-3-13(8-15(11)17)20(27)25-14-9-26(10-14)19-18(22)16(21)5-6-23-19/h3-8,14H,9-10H2,1-2H3,(H,25,27)
InChIKeyLRAGGKDAWCJESA-UHFFFAOYSA-N
XLogP3.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The IUPAC name of N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide (CID 135125812) is N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The canonical SMILES for N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide is Cc1cc(C)c2cc(C(=O)NC3CN(c4nccc(Br)c4F)C3)ccc2n1.
What is the InChIKey of N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The InChIKey is LRAGGKDAWCJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O/c1-11-7-12(2)24-17-4-3-13(8-15(11)17)20(27)25-14-9-26(10-14)19-18(22)16(21)5-6-23-19/h3-8,14H,9-10H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide has a molecular weight of 429.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-fluoro-2-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide is sourced from PubChem (CID 135125812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).