(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H30BrN7O4 — CID 135317981

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(CO)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H30BrN7O4/c1-15-5-6-24(31)34-28(15)35-29(42)22-9-30(4)10-23(30)38(22)25(41)13-37-27-19(14-39)7-18(20-11-32-17(3)33-12-20)8-21(27)26(36-37)16(2)40/h5-8,11-12,22-23,39H,9-10,13-14H2,1-4H3,(H,34,35,42)/t22-,23+,30-/m0/s1
InChIKeyRJAHDAFRVCCJRV-BURCIIJTSA-N
MW632.52 g/mol
LogP3.98
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317981) has the molecular formula C30H30BrN7O4 and a molecular weight of 632.52 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317981
Molecular FormulaC30H30BrN7O4
Molecular Weight632.52 g/mol
Exact Mass631.15
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(CO)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H30BrN7O4/c1-15-5-6-24(31)34-28(15)35-29(42)22-9-30(4)10-23(30)38(22)25(41)13-37-27-19(14-39)7-18(20-11-32-17(3)33-12-20)8-21(27)26(36-37)16(2)40/h5-8,11-12,22-23,39H,9-10,13-14H2,1-4H3,(H,34,35,42)/t22-,23+,30-/m0/s1
InChIKeyRJAHDAFRVCCJRV-BURCIIJTSA-N
XLogP3.98
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-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-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317981) is (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-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(C)C[C@@H]23)c2c(CO)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RJAHDAFRVCCJRV-BURCIIJTSA-N. The full InChI is InChI=1S/C30H30BrN7O4/c1-15-5-6-24(31)34-28(15)35-29(42)22-9-30(4)10-23(30)38(22)25(41)13-37-27-19(14-39)7-18(20-11-32-17(3)33-12-20)8-21(27)26(36-37)16(2)40/h5-8,11-12,22-23,39H,9-10,13-14H2,1-4H3,(H,34,35,42)/t22-,23+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 632.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-(hydroxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).