N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide

C27H29ClFN5O3 — CID 118045371

IUPACN-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESCC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C27H29ClFN5O3/c1-15(35)31-13-24(17-3-2-4-19(28)11-17)34-27(37)21-10-7-18(12-22(21)29)25-26(30)32-14-23(33-25)16-5-8-20(36)9-6-16/h2-4,7,10-12,14,16,20,24,36H,5-6,8-9,13H2,1H3,(H2,30,32)(H,31,35)(H,34,37)/t16?,20?,24-/m1/s1
InChIKeyOCCLOYHFKKAMRF-XWKHCGOCSA-N
MW526.01 g/mol
LogP4.14
Rot. Bonds7

About N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide

N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045371) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118045371
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC NameN-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide
SMILESCC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C27H29ClFN5O3/c1-15(35)31-13-24(17-3-2-4-19(28)11-17)34-27(37)21-10-7-18(12-22(21)29)25-26(30)32-14-23(33-25)16-5-8-20(36)9-6-16/h2-4,7,10-12,14,16,20,24,36H,5-6,8-9,13H2,1H3,(H2,30,32)(H,31,35)(H,34,37)/t16?,20?,24-/m1/s1
InChIKeyOCCLOYHFKKAMRF-XWKHCGOCSA-N
XLogP4.14
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 123666225
4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045890
tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
CID 118054553
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
CID 118045534
tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate
CID 118054654
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787
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-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
CID 159399709
4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 139407135
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-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045817
4-[6-(1-acetylpiperidin-4-yl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[6-(1-acetylpiperidin-4-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluoro-N-methylbenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylbenzamide
CID 157399863

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide (CID 118045371) is N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is CC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is OCCLOYHFKKAMRF-XWKHCGOCSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-15(35)31-13-24(17-3-2-4-19(28)11-17)34-27(37)21-10-7-18(12-22(21)29)25-26(30)32-14-23(33-25)16-5-8-20(36)9-6-16/h2-4,7,10-12,14,16,20,24,36H,5-6,8-9,13H2,1H3,(H2,30,32)(H,31,35)(H,34,37)/t16?,20?,24-/m1/s1.
What are the key properties of N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 526.01 g/mol, XLogP of 4.14, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-acetamido-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).