4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

C26H26F4N4O3 — CID 118046098

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(C(F)F)c2)c(F)c1
InChIInChI=1S/C26H26F4N4O3/c27-17-8-15(7-16(9-17)24(29)30)22(12-35)34-26(37)19-6-3-14(10-20(19)28)23-25(31)32-11-21(33-23)13-1-4-18(36)5-2-13/h3,6-11,13,18,22,24,35-36H,1-2,4-5,12H2,(H2,31,32)(H,34,37)/t13?,18?,22-/m1/s1
InChIKeyGAGSDNGSGHNJHX-CYPBIVNOSA-N
MW518.51 g/mol
LogP4.42
Rot. Bonds7

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118046098) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118046098
Molecular FormulaC26H26F4N4O3
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(C(F)F)c2)c(F)c1
InChIInChI=1S/C26H26F4N4O3/c27-17-8-15(7-16(9-17)24(29)30)22(12-35)34-26(37)19-6-3-14(10-20(19)28)23-25(31)32-11-21(33-23)13-1-4-18(36)5-2-13/h3,6-11,13,18,22,24,35-36H,1-2,4-5,12H2,(H2,31,32)(H,34,37)/t13?,18?,22-/m1/s1
InChIKeyGAGSDNGSGHNJHX-CYPBIVNOSA-N
XLogP4.42
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide (CID 118046098) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(C(F)F)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is GAGSDNGSGHNJHX-CYPBIVNOSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c27-17-8-15(7-16(9-17)24(29)30)22(12-35)34-26(37)19-6-3-14(10-20(19)28)23-25(31)32-11-21(33-23)13-1-4-18(36)5-2-13/h3,6-11,13,18,22,24,35-36H,1-2,4-5,12H2,(H2,31,32)(H,34,37)/t13?,18?,22-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 518.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118046098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).