N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide

C20H18ClFN4O — CID 25218460

IUPACN-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIInChI=1S/C20H18ClFN4O/c1-12-6-7-17(22)16(8-12)20(27)25-15-5-3-4-14(9-15)13(2)24-19-11-23-10-18(21)26-19/h3-11,13H,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyNIYURGLMPGMDEB-ZDUSSCGKSA-N
MW384.84 g/mol
LogP5.00
Rot. Bonds5

About N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide

N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide (PubChem CID 25218460) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide
PubChem CID25218460
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC NameN-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide
SMILESCc1ccc(F)c(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1
InChIInChI=1S/C20H18ClFN4O/c1-12-6-7-17(22)16(8-12)20(27)25-15-5-3-4-14(9-15)13(2)24-19-11-23-10-18(21)26-19/h3-11,13H,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1
InChIKeyNIYURGLMPGMDEB-ZDUSSCGKSA-N
XLogP5.00
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.84
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide (CID 25218460) is N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide is Cc1ccc(F)c(C(=O)Nc2cccc([C@H](C)Nc3cncc(Cl)n3)c2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide?
The InChIKey is NIYURGLMPGMDEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c1-12-6-7-17(22)16(8-12)20(27)25-15-5-3-4-14(9-15)13(2)24-19-11-23-10-18(21)26-19/h3-11,13H,1-2H3,(H,24,26)(H,25,27)/t13-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide?
N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide has a molecular weight of 384.84 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(6-chloropyrazin-2-yl)amino]ethyl]phenyl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 25218460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).