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

C29H26BrN9O3 — CID 158579942

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CC#N)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H26BrN9O3/c1-15-4-5-24(30)35-27(15)36-28(42)21-9-29(6-7-31)10-23(29)39(21)25(41)14-38-22-13-34-20(18-11-32-17(3)33-12-18)8-19(22)26(37-38)16(2)40/h4-5,8,11-13,21,23H,6,9-10,14H2,1-3H3,(H,35,36,42)/t21-,23+,29-/m0/s1
InChIKeyHTCXRCWYYZWFOY-IXQRDTAUSA-N
MW628.49 g/mol
LogP3.78
Rot. Bonds7

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158579942) has the molecular formula C29H26BrN9O3 and a molecular weight of 628.49 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID158579942
Molecular FormulaC29H26BrN9O3
Molecular Weight628.49 g/mol
Exact Mass627.13
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CC#N)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H26BrN9O3/c1-15-4-5-24(30)35-27(15)36-28(42)21-9-29(6-7-31)10-23(29)39(21)25(41)14-38-22-13-34-20(18-11-32-17(3)33-12-18)8-19(22)26(37-38)16(2)40/h4-5,8,11-13,21,23H,6,9-10,14H2,1-3H3,(H,35,36,42)/t21-,23+,29-/m0/s1
InChIKeyHTCXRCWYYZWFOY-IXQRDTAUSA-N
XLogP3.78
TPSA159.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158579942) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CC#N)C[C@@H]23)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HTCXRCWYYZWFOY-IXQRDTAUSA-N. The full InChI is InChI=1S/C29H26BrN9O3/c1-15-4-5-24(30)35-27(15)36-28(42)21-9-29(6-7-31)10-23(29)39(21)25(41)14-38-22-13-34-20(18-11-32-17(3)33-12-18)8-19(22)26(37-38)16(2)40/h4-5,8,11-13,21,23H,6,9-10,14H2,1-3H3,(H,35,36,42)/t21-,23+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 628.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(cyanomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158579942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).