N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide

C24H24ClF2N5O2 — CID 118046027

IUPACN-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Cl)c1
InChIInChI=1S/C24H24ClF2N5O2/c25-16-7-15(8-17(26)10-16)20(11-28)32-24(33)18-2-1-14(9-19(18)27)22-23(29)30-12-21(31-22)13-3-5-34-6-4-13/h1-2,7-10,12-13,20H,3-6,11,28H2,(H2,29,30)(H,32,33)/t20-/m1/s1
InChIKeySJXPLOJCEPFYKA-HXUWFJFHSA-N
MW487.94 g/mol
LogP3.98
Rot. Bonds6

About N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide

N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118046027) has the molecular formula C24H24ClF2N5O2 and a molecular weight of 487.94 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118046027
Molecular FormulaC24H24ClF2N5O2
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC NameN-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Cl)c1
InChIInChI=1S/C24H24ClF2N5O2/c25-16-7-15(8-17(26)10-16)20(11-28)32-24(33)18-2-1-14(9-19(18)27)22-23(29)30-12-21(31-22)13-3-5-34-6-4-13/h1-2,7-10,12-13,20H,3-6,11,28H2,(H2,29,30)(H,32,33)/t20-/m1/s1
InChIKeySJXPLOJCEPFYKA-HXUWFJFHSA-N
XLogP3.98
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 159409085
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134220716
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045718
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 118046935
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 122412819
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045407
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045890
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylbenzamide
CID 118046014
4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118047002
methyl 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzoate
CID 118045986
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide
CID 123426409

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide (CID 118046027) is N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is SJXPLOJCEPFYKA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2/c25-16-7-15(8-17(26)10-16)20(11-28)32-24(33)18-2-1-14(9-19(18)27)22-23(29)30-12-21(31-22)13-3-5-34-6-4-13/h1-2,7-10,12-13,20H,3-6,11,28H2,(H2,29,30)(H,32,33)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 487.94 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118046027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).