4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

C26H28F2N4O4S — CID 118045307

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H28F2N4O4S/c1-14(17-9-18(27)12-20(10-17)37(2,35)36)31-26(34)21-8-5-16(11-22(21)28)24-25(29)30-13-23(32-24)15-3-6-19(33)7-4-15/h5,8-15,19,33H,3-4,6-7H2,1-2H3,(H2,29,30)(H,31,34)/t14-,15?,19?/m1/s1
InChIKeyPQUSLPNWBJYVNG-TZGCNFNXSA-N
MW530.60 g/mol
LogP3.92
Rot. Bonds6

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045307) has the molecular formula C26H28F2N4O4S and a molecular weight of 530.60 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118045307
Molecular FormulaC26H28F2N4O4S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H28F2N4O4S/c1-14(17-9-18(27)12-20(10-17)37(2,35)36)31-26(34)21-8-5-16(11-22(21)28)24-25(29)30-13-23(32-24)15-3-6-19(33)7-4-15/h5,8-15,19,33H,3-4,6-7H2,1-2H3,(H2,29,30)(H,31,34)/t14-,15?,19?/m1/s1
InChIKeyPQUSLPNWBJYVNG-TZGCNFNXSA-N
XLogP3.92
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (CID 118045307) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is PQUSLPNWBJYVNG-TZGCNFNXSA-N. The full InChI is InChI=1S/C26H28F2N4O4S/c1-14(17-9-18(27)12-20(10-17)37(2,35)36)31-26(34)21-8-5-16(11-22(21)28)24-25(29)30-13-23(32-24)15-3-6-19(33)7-4-15/h5,8-15,19,33H,3-4,6-7H2,1-2H3,(H2,29,30)(H,31,34)/t14-,15?,19?/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 530.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).