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

C25H25BrF3N5O2 — CID 118045372

IUPACN-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C25H25BrF3N5O2/c26-15-5-14(6-16(27)9-15)20(10-30)34-25(36)17-3-1-13(8-18(17)28)23-24(31)32-11-21(33-23)12-2-4-22(35)19(29)7-12/h1,3,5-6,8-9,11-12,19-20,22,35H,2,4,7,10,30H2,(H2,31,32)(H,34,36)/t12-,19-,20-,22-/m1/s1
InChIKeyNTYBOGUXDZKPQH-UZWLDWCWSA-N
MW564.41 g/mol
LogP4.16
Rot. Bonds6

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

N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide (PubChem CID 118045372) has the molecular formula C25H25BrF3N5O2 and a molecular weight of 564.41 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide
PubChem CID118045372
Molecular FormulaC25H25BrF3N5O2
Molecular Weight564.41 g/mol
Exact Mass563.11
IUPAC NameN-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1
InChIInChI=1S/C25H25BrF3N5O2/c26-15-5-14(6-16(27)9-15)20(10-30)34-25(36)17-3-1-13(8-18(17)28)23-24(31)32-11-21(33-23)12-2-4-22(35)19(29)7-12/h1,3,5-6,8-9,11-12,19-20,22,35H,2,4,7,10,30H2,(H2,31,32)(H,34,36)/t12-,19-,20-,22-/m1/s1
InChIKeyNTYBOGUXDZKPQH-UZWLDWCWSA-N
XLogP4.16
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.41
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide (CID 118045372) is N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide is NC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cc(F)cc(Br)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide?
The InChIKey is NTYBOGUXDZKPQH-UZWLDWCWSA-N. The full InChI is InChI=1S/C25H25BrF3N5O2/c26-15-5-14(6-16(27)9-15)20(10-30)34-25(36)17-3-1-13(8-18(17)28)23-24(31)32-11-21(33-23)12-2-4-22(35)19(29)7-12/h1,3,5-6,8-9,11-12,19-20,22,35H,2,4,7,10,30H2,(H2,31,32)(H,34,36)/t12-,19-,20-,22-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide has a molecular weight of 564.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 118045372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).