2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide

C18H22ClFN4O — CID 139724125

IUPAC2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide
SMILESCc1c(Cl)nc2ccc(F)c(N3C[C@@H](C)N[C@@H](C)C3)c2c1CC(N)=O
InChIInChI=1S/C18H22ClFN4O/c1-9-7-24(8-10(2)22-9)17-13(20)4-5-14-16(17)12(6-15(21)25)11(3)18(19)23-14/h4-5,9-10,22H,6-8H2,1-3H3,(H2,21,25)/t9-,10+
InChIKeyJPTISCAIQWDVIQ-AOOOYVTPSA-N
MW364.85 g/mol
LogP2.55
Rot. Bonds3

About 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide

2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide (PubChem CID 139724125) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide
PubChem CID139724125
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide
SMILESCc1c(Cl)nc2ccc(F)c(N3C[C@@H](C)N[C@@H](C)C3)c2c1CC(N)=O
InChIInChI=1S/C18H22ClFN4O/c1-9-7-24(8-10(2)22-9)17-13(20)4-5-14-16(17)12(6-15(21)25)11(3)18(19)23-14/h4-5,9-10,22H,6-8H2,1-3H3,(H2,21,25)/t9-,10+
InChIKeyJPTISCAIQWDVIQ-AOOOYVTPSA-N
XLogP2.55
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide?
The IUPAC name of 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide (CID 139724125) is 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide.
What is the SMILES notation for 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide?
The canonical SMILES for 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide is Cc1c(Cl)nc2ccc(F)c(N3C[C@@H](C)N[C@@H](C)C3)c2c1CC(N)=O.
What is the InChIKey of 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide?
The InChIKey is JPTISCAIQWDVIQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-9-7-24(8-10(2)22-9)17-13(20)4-5-14-16(17)12(6-15(21)25)11(3)18(19)23-14/h4-5,9-10,22H,6-8H2,1-3H3,(H2,21,25)/t9-,10+.
What are the key properties of 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide?
2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide has a molecular weight of 364.85 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-3-methylquinolin-4-yl]acetamide is sourced from PubChem (CID 139724125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).