(1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H21BrFN7O4 — CID 126618359

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3ncc(F)cn3)cc12
InChIInChI=1S/C26H21BrFN7O4/c1-13(36)18-11-34(19-3-2-16(6-17(18)19)39-26-30-7-15(28)8-31-26)12-24(37)35-20-4-14(20)5-21(35)25(38)33-23-10-29-9-22(27)32-23/h2-3,6-11,14,20-21H,4-5,12H2,1H3,(H,32,33,38)/t14-,20-,21+/m1/s1
InChIKeyBYMLSESMPXGDAQ-IFZYUDKTSA-N
MW594.40 g/mol
LogP3.75
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126618359) has the molecular formula C26H21BrFN7O4 and a molecular weight of 594.40 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126618359
Molecular FormulaC26H21BrFN7O4
Molecular Weight594.40 g/mol
Exact Mass593.08
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3ncc(F)cn3)cc12
InChIInChI=1S/C26H21BrFN7O4/c1-13(36)18-11-34(19-3-2-16(6-17(18)19)39-26-30-7-15(28)8-31-26)12-24(37)35-20-4-14(20)5-21(35)25(38)33-23-10-29-9-22(27)32-23/h2-3,6-11,14,20-21H,4-5,12H2,1H3,(H,32,33,38)/t14-,20-,21+/m1/s1
InChIKeyBYMLSESMPXGDAQ-IFZYUDKTSA-N
XLogP3.75
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126618359) is (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Oc3ncc(F)cn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BYMLSESMPXGDAQ-IFZYUDKTSA-N. The full InChI is InChI=1S/C26H21BrFN7O4/c1-13(36)18-11-34(19-3-2-16(6-17(18)19)39-26-30-7-15(28)8-31-26)12-24(37)35-20-4-14(20)5-21(35)25(38)33-23-10-29-9-22(27)32-23/h2-3,6-11,14,20-21H,4-5,12H2,1H3,(H,32,33,38)/t14-,20-,21+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 594.40 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126618359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).