(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H25BrN8O3 — CID 142420425

IUPAC(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ncc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrN8O3/c1-13-4-5-21(28)32-25(13)33-27(39)24-19-7-17(19)11-35(24)22(38)12-36-26-20(23(34-36)14(2)37)6-16(8-31-26)18-9-29-15(3)30-10-18/h4-6,8-10,17,19,24H,7,11-12H2,1-3H3,(H,32,33,39)/t17-,19-,24+/m1/s1
InChIKeyCIQIHOLGZKIOMJ-YJLYGGOZSA-N
MW589.45 g/mol
LogP3.35
Rot. Bonds6

About (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 142420425) has the molecular formula C27H25BrN8O3 and a molecular weight of 589.45 g/mol. Its IUPAC name is (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID142420425
Molecular FormulaC27H25BrN8O3
Molecular Weight589.45 g/mol
Exact Mass588.12
IUPAC Name(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ncc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H25BrN8O3/c1-13-4-5-21(28)32-25(13)33-27(39)24-19-7-17(19)11-35(24)22(38)12-36-26-20(23(34-36)14(2)37)6-16(8-31-26)18-9-29-15(3)30-10-18/h4-6,8-10,17,19,24H,7,11-12H2,1-3H3,(H,32,33,39)/t17-,19-,24+/m1/s1
InChIKeyCIQIHOLGZKIOMJ-YJLYGGOZSA-N
XLogP3.35
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 142420425) is (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ncc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CIQIHOLGZKIOMJ-YJLYGGOZSA-N. The full InChI is InChI=1S/C27H25BrN8O3/c1-13-4-5-21(28)32-25(13)33-27(39)24-19-7-17(19)11-35(24)22(38)12-36-26-20(23(34-36)14(2)37)6-16(8-31-26)18-9-29-15(3)30-10-18/h4-6,8-10,17,19,24H,7,11-12H2,1-3H3,(H,32,33,39)/t17-,19-,24+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 589.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 142420425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).