(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C19H17BrN8O3 — CID 171400023

IUPAC(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCC(=O)c1nn(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2cnccc12
InChIInChI=1S/C19H17BrN8O3/c1-9(29)17-11-2-3-21-6-14(11)28(25-17)26-19(31)27-12-4-10(12)5-13(27)18(30)24-16-8-22-7-15(20)23-16/h2-3,6-8,10,12-13H,4-5H2,1H3,(H,26,31)(H,23,24,30)/t10-,12-,13+/m1/s1
InChIKeyNNJNHVRSFORJQX-RTXFEEFZSA-N
MW485.30 g/mol
LogP1.95
Rot. Bonds4

About (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 171400023) has the molecular formula C19H17BrN8O3 and a molecular weight of 485.30 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID171400023
Molecular FormulaC19H17BrN8O3
Molecular Weight485.30 g/mol
Exact Mass484.06
IUPAC Name(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCC(=O)c1nn(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2cnccc12
InChIInChI=1S/C19H17BrN8O3/c1-9(29)17-11-2-3-21-6-14(11)28(25-17)26-19(31)27-12-4-10(12)5-13(27)18(30)24-16-8-22-7-15(20)23-16/h2-3,6-8,10,12-13H,4-5H2,1H3,(H,26,31)(H,23,24,30)/t10-,12-,13+/m1/s1
InChIKeyNNJNHVRSFORJQX-RTXFEEFZSA-N
XLogP1.95
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72720548
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643070
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-cyclopropylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126642910
(1R,3S,5R)-3-[(6-bromopyrazin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 126618396
CID 167490859
CID 167490859
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(4,4-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72721170
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 140679256
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-[(2,2-dimethylcyclopentyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 131704352
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(1-cyclohexylcyclopropyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 131704350
1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone
CID 148839826
CID 161474822
CID 161474822
CID 159013732
CID 159013732

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 171400023) is (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is CC(=O)c1nn(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cncc(Br)n2)c2cnccc12.
What is the InChIKey of (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is NNJNHVRSFORJQX-RTXFEEFZSA-N. The full InChI is InChI=1S/C19H17BrN8O3/c1-9(29)17-11-2-3-21-6-14(11)28(25-17)26-19(31)27-12-4-10(12)5-13(27)18(30)24-16-8-22-7-15(20)23-16/h2-3,6-8,10,12-13H,4-5H2,1H3,(H,26,31)(H,23,24,30)/t10-,12-,13+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 485.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 171400023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).