N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide

C25H26ClFN4O2 — CID 134220716

IUPACN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2cc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClFN4O2/c26-19-3-1-2-17(10-19)23(13-28)31-25(32)20-5-4-16(12-22(20)27)21-11-18(14-30-24(21)29)15-6-8-33-9-7-15/h1-5,10-12,14-15,23H,6-9,13,28H2,(H2,29,30)(H,31,32)/t23-/m1/s1
InChIKeyVPAZEKAFMUCONB-HSZRJFAPSA-N
MW468.96 g/mol
LogP4.45
Rot. Bonds6

About N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 134220716) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID134220716
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC NameN-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2cc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C25H26ClFN4O2/c26-19-3-1-2-17(10-19)23(13-28)31-25(32)20-5-4-16(12-22(20)27)21-11-18(14-30-24(21)29)15-6-8-33-9-7-15/h1-5,10-12,14-15,23H,6-9,13,28H2,(H2,29,30)(H,31,32)/t23-/m1/s1
InChIKeyVPAZEKAFMUCONB-HSZRJFAPSA-N
XLogP4.45
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-amino-5-[(4S)-2-hydroxy-1-methylpiperidin-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 134504053
4-[2-amino-5-(1-methyl-2-oxopiperidin-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123548597
4-[2-amino-5-(1-methyl-5-oxopyrrolidin-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118046160
N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluorobenzamide
CID 118046027
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
CID 118045718
4-[2-amino-5-(1-methyl-6-oxopiperidin-3-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 123884370
4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 123315577
4-[2-amino-5-(1-methylpyrazol-3-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045806
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045890
N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 144840311
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045864
4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 123783299

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide (CID 134220716) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2cc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is VPAZEKAFMUCONB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-19-3-1-2-17(10-19)23(13-28)31-25(32)20-5-4-16(12-22(20)27)21-11-18(14-30-24(21)29)15-6-8-33-9-7-15/h1-5,10-12,14-15,23H,6-9,13,28H2,(H2,29,30)(H,31,32)/t23-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 468.96 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 134220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).