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

C30H27BrF3N7O4 — CID 153456634

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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(OC(F)(F)F)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H27BrF3N7O4/c1-14-5-6-23(31)37-27(14)38-28(44)20-9-29(4)10-22(29)41(20)24(43)13-40-26-19(25(39-40)15(2)42)7-17(8-21(26)45-30(32,33)34)18-11-35-16(3)36-12-18/h5-8,11-12,20,22H,9-10,13H2,1-4H3,(H,37,38,44)/t20-,22+,29-/m0/s1
InChIKeyJSIFMZJTKBTVFI-ZRDJEALESA-N
MW686.49 g/mol
LogP5.39
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153456634) has the molecular formula C30H27BrF3N7O4 and a molecular weight of 686.49 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153456634
Molecular FormulaC30H27BrF3N7O4
Molecular Weight686.49 g/mol
Exact Mass685.13
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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(OC(F)(F)F)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H27BrF3N7O4/c1-14-5-6-23(31)37-27(14)38-28(44)20-9-29(4)10-22(29)41(20)24(43)13-40-26-19(25(39-40)15(2)42)7-17(8-21(26)45-30(32,33)34)18-11-35-16(3)36-12-18/h5-8,11-12,20,22H,9-10,13H2,1-4H3,(H,37,38,44)/t20-,22+,29-/m0/s1
InChIKeyJSIFMZJTKBTVFI-ZRDJEALESA-N
XLogP5.39
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.49
LogP ≤ 55.39
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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153456634) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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(OC(F)(F)F)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is JSIFMZJTKBTVFI-ZRDJEALESA-N. The full InChI is InChI=1S/C30H27BrF3N7O4/c1-14-5-6-23(31)37-27(14)38-28(44)20-9-29(4)10-22(29)41(20)24(43)13-40-26-19(25(39-40)15(2)42)7-17(8-21(26)45-30(32,33)34)18-11-35-16(3)36-12-18/h5-8,11-12,20,22H,9-10,13H2,1-4H3,(H,37,38,44)/t20-,22+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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 686.49 g/mol, XLogP of 5.39, 7 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-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)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 153456634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).