4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C25H24ClF3N4O3 — CID 118045852

IUPAC4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc([C@@H]2CCC(F)(F)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H24ClF3N4O3/c26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14/h1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36)/t14-,20-,21+/m1/s1
InChIKeyAKTIWVBHKBIDAB-IFZYUDKTSA-N
MW520.94 g/mol
LogP4.25
Rot. Bonds6

About 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045852) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045852
Molecular FormulaC25H24ClF3N4O3
Molecular Weight520.94 g/mol
Exact Mass520.15
IUPAC Name4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc([C@@H]2CCC(F)(F)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H24ClF3N4O3/c26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14/h1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36)/t14-,20-,21+/m1/s1
InChIKeyAKTIWVBHKBIDAB-IFZYUDKTSA-N
XLogP4.25
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.94
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045852) is 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc([C@@H]2CCC(F)(F)[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is AKTIWVBHKBIDAB-IFZYUDKTSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14/h1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36)/t14-,20-,21+/m1/s1.
What are the key properties of 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 520.94 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).