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

C25H24ClF3N4O2 — CID 118045638

IUPAC4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(F)(F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H24ClF3N4O2/c26-17-3-1-2-15(10-17)21(13-34)33-24(35)18-5-4-16(11-19(18)27)22-23(30)31-12-20(32-22)14-6-8-25(28,29)9-7-14/h1-5,10-12,14,21,34H,6-9,13H2,(H2,30,31)(H,33,35)/t21-/m1/s1
InChIKeyKAICZDMECTYOEL-OAQYLSRUSA-N
MW504.94 g/mol
LogP5.27
Rot. Bonds6

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

4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045638) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045638
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(F)(F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C25H24ClF3N4O2/c26-17-3-1-2-15(10-17)21(13-34)33-24(35)18-5-4-16(11-19(18)27)22-23(30)31-12-20(32-22)14-6-8-25(28,29)9-7-14/h1-5,10-12,14,21,34H,6-9,13H2,(H2,30,31)(H,33,35)/t21-/m1/s1
InChIKeyKAICZDMECTYOEL-OAQYLSRUSA-N
XLogP5.27
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045638) is 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(F)(F)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is KAICZDMECTYOEL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2/c26-17-3-1-2-15(10-17)21(13-34)33-24(35)18-5-4-16(11-19(18)27)22-23(30)31-12-20(32-22)14-6-8-25(28,29)9-7-14/h1-5,10-12,14,21,34H,6-9,13H2,(H2,30,31)(H,33,35)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 504.94 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).