4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide

C26H26F4N4O3 — CID 153422057

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C26H26F4N4O3/c1-13(17-3-2-4-19(23(17)36)26(28,29)30)33-25(37)18-10-7-15(11-20(18)27)22-24(31)32-12-21(34-22)14-5-8-16(35)9-6-14/h2-4,7,10-14,16,35-36H,5-6,8-9H2,1H3,(H2,31,32)(H,33,37)/t13-,14?,16?/m0/s1
InChIKeyMJPWQSYUGATCGZ-HLIUYOAVSA-N
MW518.51 g/mol
LogP5.10
Rot. Bonds5

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 153422057) 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]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID153422057
Molecular FormulaC26H26F4N4O3
Molecular Weight518.51 g/mol
Exact Mass518.19
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C26H26F4N4O3/c1-13(17-3-2-4-19(23(17)36)26(28,29)30)33-25(37)18-10-7-15(11-20(18)27)22-24(31)32-12-21(34-22)14-5-8-16(35)9-6-14/h2-4,7,10-14,16,35-36H,5-6,8-9H2,1H3,(H2,31,32)(H,33,37)/t13-,14?,16?/m0/s1
InChIKeyMJPWQSYUGATCGZ-HLIUYOAVSA-N
XLogP5.10
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 153422057) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide is C[C@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(C(F)(F)F)c1O.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is MJPWQSYUGATCGZ-HLIUYOAVSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c1-13(17-3-2-4-19(23(17)36)26(28,29)30)33-25(37)18-10-7-15(11-20(18)27)22-24(31)32-12-21(34-22)14-5-8-16(35)9-6-14/h2-4,7,10-14,16,35-36H,5-6,8-9H2,1H3,(H2,31,32)(H,33,37)/t13-,14?,16?/m0/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 518.51 g/mol, XLogP of 5.10, 5 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]-2-fluoro-N-[(1S)-1-[2-hydroxy-3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 153422057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).