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

C27H29BrF3N5O2 — CID 118045350

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CNCCF)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C27H29BrF3N5O2/c28-18-9-17(10-19(30)12-18)23(13-33-8-7-29)36-27(38)21-6-3-16(11-22(21)31)25-26(32)34-14-24(35-25)15-1-4-20(37)5-2-15/h3,6,9-12,14-15,20,23,33,37H,1-2,4-5,7-8,13H2,(H2,32,34)(H,36,38)/t15?,20?,23-/m1/s1
InChIKeyHFYQZBBECYMACW-PUKAKQIMSA-N
MW592.46 g/mol
LogP4.82
Rot. Bonds9

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

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide (PubChem CID 118045350) has the molecular formula C27H29BrF3N5O2 and a molecular weight of 592.46 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide
PubChem CID118045350
Molecular FormulaC27H29BrF3N5O2
Molecular Weight592.46 g/mol
Exact Mass591.15
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CNCCF)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C27H29BrF3N5O2/c28-18-9-17(10-19(30)12-18)23(13-33-8-7-29)36-27(38)21-6-3-16(11-22(21)31)25-26(32)34-14-24(35-25)15-1-4-20(37)5-2-15/h3,6,9-12,14-15,20,23,33,37H,1-2,4-5,7-8,13H2,(H2,32,34)(H,36,38)/t15?,20?,23-/m1/s1
InChIKeyHFYQZBBECYMACW-PUKAKQIMSA-N
XLogP4.82
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.46
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide (CID 118045350) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CNCCF)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide?
The InChIKey is HFYQZBBECYMACW-PUKAKQIMSA-N. The full InChI is InChI=1S/C27H29BrF3N5O2/c28-18-9-17(10-19(30)12-18)23(13-33-8-7-29)36-27(38)21-6-3-16(11-22(21)31)25-26(32)34-14-24(35-25)15-1-4-20(37)5-2-15/h3,6,9-12,14-15,20,23,33,37H,1-2,4-5,7-8,13H2,(H2,32,34)(H,36,38)/t15?,20?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 592.46 g/mol, XLogP of 4.82, 9 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-bromo-5-fluorophenyl)-2-(2-fluoroethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).