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

C31H32BrFN8O3 — CID 135318521

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)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(CN(C)C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)c(F)c12
InChIInChI=1S/C31H32BrFN8O3/c1-16-6-9-24(32)36-29(16)37-30(44)22-10-31(15-39(4)5)11-23(31)41(22)25(43)14-40-21-8-7-20(19-12-34-18(3)35-13-19)27(33)26(21)28(38-40)17(2)42/h6-9,12-13,22-23H,10-11,14-15H2,1-5H3,(H,36,37,44)/t22-,23+,31-/m0/s1
InChIKeyQJDCMTQHOZKIJW-LWPQGVMLSA-N
MW663.55 g/mol
LogP4.17
Rot. Bonds8

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

(1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318521) has the molecular formula C31H32BrFN8O3 and a molecular weight of 663.55 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318521
Molecular FormulaC31H32BrFN8O3
Molecular Weight663.55 g/mol
Exact Mass662.18
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)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(CN(C)C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)c(F)c12
InChIInChI=1S/C31H32BrFN8O3/c1-16-6-9-24(32)36-29(16)37-30(44)22-10-31(15-39(4)5)11-23(31)41(22)25(43)14-40-21-8-7-20(19-12-34-18(3)35-13-19)27(33)26(21)28(38-40)17(2)42/h6-9,12-13,22-23H,10-11,14-15H2,1-5H3,(H,36,37,44)/t22-,23+,31-/m0/s1
InChIKeyQJDCMTQHOZKIJW-LWPQGVMLSA-N
XLogP4.17
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
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-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)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-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318521) is (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)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(CN(C)C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)c(F)c12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QJDCMTQHOZKIJW-LWPQGVMLSA-N. The full InChI is InChI=1S/C31H32BrFN8O3/c1-16-6-9-24(32)36-29(16)37-30(44)22-10-31(15-39(4)5)11-23(31)41(22)25(43)14-40-21-8-7-20(19-12-34-18(3)35-13-19)27(33)26(21)28(38-40)17(2)42/h6-9,12-13,22-23H,10-11,14-15H2,1-5H3,(H,36,37,44)/t22-,23+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 663.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-4-fluoro-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).