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

C27H25BrN8O4 — CID 126642845

IUPAC(1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3cncc(Br)n3)CC3(C)C[C@@H]23)cn1
InChIInChI=1S/C27H25BrN8O4/c1-14(37)24-17-6-15(16-9-30-26(40-3)31-10-16)4-5-18(17)35(34-24)13-23(38)36-19(7-27(2)8-20(27)36)25(39)33-22-12-29-11-21(28)32-22/h4-6,9-12,19-20H,7-8,13H2,1-3H3,(H,32,33,39)/t19-,20+,27?/m0/s1
InChIKeyXHJKGOUUDRKKOE-DFIBSWMPSA-N
MW605.45 g/mol
LogP3.28
Rot. Bonds7

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

(1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126642845) has the molecular formula C27H25BrN8O4 and a molecular weight of 605.45 g/mol. Its IUPAC name is (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126642845
Molecular FormulaC27H25BrN8O4
Molecular Weight605.45 g/mol
Exact Mass604.12
IUPAC Name(1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3cncc(Br)n3)CC3(C)C[C@@H]23)cn1
InChIInChI=1S/C27H25BrN8O4/c1-14(37)24-17-6-15(16-9-30-26(40-3)31-10-16)4-5-18(17)35(34-24)13-23(38)36-19(7-27(2)8-20(27)36)25(39)33-22-12-29-11-21(28)32-22/h4-6,9-12,19-20H,7-8,13H2,1-3H3,(H,32,33,39)/t19-,20+,27?/m0/s1
InChIKeyXHJKGOUUDRKKOE-DFIBSWMPSA-N
XLogP3.28
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126642845) is (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3cncc(Br)n3)CC3(C)C[C@@H]23)cn1.
What is the InChIKey of (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XHJKGOUUDRKKOE-DFIBSWMPSA-N. The full InChI is InChI=1S/C27H25BrN8O4/c1-14(37)24-17-6-15(16-9-30-26(40-3)31-10-16)4-5-18(17)35(34-24)13-23(38)36-19(7-27(2)8-20(27)36)25(39)33-22-12-29-11-21(28)32-22/h4-6,9-12,19-20H,7-8,13H2,1-3H3,(H,32,33,39)/t19-,20+,27?/m0/s1.
What are the key properties of (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 605.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).