4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

C26H27BrF3N5O2 — CID 129279981

IUPAC4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)C(F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C26H27BrF3N5O2/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20?,21+,23-/m0/s1
InChIKeyYFCIFWOJYYFDQP-BHUSVEDCSA-N
MW578.43 g/mol
LogP4.42
Rot. Bonds7

About 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide

4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (PubChem CID 129279981) has the molecular formula C26H27BrF3N5O2 and a molecular weight of 578.43 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
PubChem CID129279981
Molecular FormulaC26H27BrF3N5O2
Molecular Weight578.43 g/mol
Exact Mass577.13
IUPAC Name4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
SMILESCNC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)C(F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C26H27BrF3N5O2/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20?,21+,23-/m0/s1
InChIKeyYFCIFWOJYYFDQP-BHUSVEDCSA-N
XLogP4.42
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.43
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-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide (CID 129279981) is 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is CNC[C@@H](NC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)C(F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
The InChIKey is YFCIFWOJYYFDQP-BHUSVEDCSA-N. The full InChI is InChI=1S/C26H27BrF3N5O2/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20?,21+,23-/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide?
4-[3-amino-6-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide has a molecular weight of 578.43 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-[(1S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 129279981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).