4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H26BrF2N5O4 — CID 118045206

IUPAC4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C26H26BrF2N5O4/c27-17-7-16(8-18(28)10-17)22(13-36)33-25(37)19-2-1-15(9-20(19)29)23-24(30)31-11-21(32-23)26(38)34-5-3-14(12-35)4-6-34/h1-2,7-11,14,22,35-36H,3-6,12-13H2,(H2,30,31)(H,33,37)
InChIKeyXOZTXJCTFYIKMN-UHFFFAOYSA-N
MW590.43 g/mol
LogP3.07
Rot. Bonds7

About 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045206) has the molecular formula C26H26BrF2N5O4 and a molecular weight of 590.43 g/mol. Its IUPAC name is 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045206
Molecular FormulaC26H26BrF2N5O4
Molecular Weight590.43 g/mol
Exact Mass589.11
IUPAC Name4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESNc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C26H26BrF2N5O4/c27-17-7-16(8-18(28)10-17)22(13-36)33-25(37)19-2-1-15(9-20(19)29)23-24(30)31-11-21(32-23)26(38)34-5-3-14(12-35)4-6-34/h1-2,7-11,14,22,35-36H,3-6,12-13H2,(H2,30,31)(H,33,37)
InChIKeyXOZTXJCTFYIKMN-UHFFFAOYSA-N
XLogP3.07
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.43
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045206) is 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)NC(CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is XOZTXJCTFYIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrF2N5O4/c27-17-7-16(8-18(28)10-17)22(13-36)33-25(37)19-2-1-15(9-20(19)29)23-24(30)31-11-21(32-23)26(38)34-5-3-14(12-35)4-6-34/h1-2,7-11,14,22,35-36H,3-6,12-13H2,(H2,30,31)(H,33,37).
What are the key properties of 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 590.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).