(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C36H36BrN9O5 — CID 166767161

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC/C=C/c1noc(C[C@@]23C[C@@H](C(=O)Nc4nc(Br)ccc4COC)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(C)c54)[C@@H]2C3)n1
InChIInChI=1S/C36H36BrN9O5/c1-6-7-29-41-30(51-44-29)14-36-12-26(35(49)42-34-22(18-50-5)8-9-28(37)40-34)46(27(36)13-36)31(48)17-45-33-19(2)10-23(24-15-38-21(4)39-16-24)11-25(33)32(43-45)20(3)47/h6-11,15-16,26-27H,12-14,17-18H2,1-5H3,(H,40,42,49)/b7-6+/t26-,27+,36-/m0/s1
InChIKeyAPWHXNNQVDNTDX-VENVEBOWSA-N
MW754.65 g/mol
LogP5.27
Rot. Bonds11

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166767161) has the molecular formula C36H36BrN9O5 and a molecular weight of 754.65 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166767161
Molecular FormulaC36H36BrN9O5
Molecular Weight754.65 g/mol
Exact Mass753.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC/C=C/c1noc(C[C@@]23C[C@@H](C(=O)Nc4nc(Br)ccc4COC)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(C)c54)[C@@H]2C3)n1
InChIInChI=1S/C36H36BrN9O5/c1-6-7-29-41-30(51-44-29)14-36-12-26(35(49)42-34-22(18-50-5)8-9-28(37)40-34)46(27(36)13-36)31(48)17-45-33-19(2)10-23(24-15-38-21(4)39-16-24)11-25(33)32(43-45)20(3)47/h6-11,15-16,26-27H,12-14,17-18H2,1-5H3,(H,40,42,49)/b7-6+/t26-,27+,36-/m0/s1
InChIKeyAPWHXNNQVDNTDX-VENVEBOWSA-N
XLogP5.27
TPSA171.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166767161) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C/C=C/c1noc(C[C@@]23C[C@@H](C(=O)Nc4nc(Br)ccc4COC)N(C(=O)Cn4nc(C(C)=O)c5cc(-c6cnc(C)nc6)cc(C)c54)[C@@H]2C3)n1.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is APWHXNNQVDNTDX-VENVEBOWSA-N. The full InChI is InChI=1S/C36H36BrN9O5/c1-6-7-29-41-30(51-44-29)14-36-12-26(35(49)42-34-22(18-50-5)8-9-28(37)40-34)46(27(36)13-36)31(48)17-45-33-19(2)10-23(24-15-38-21(4)39-16-24)11-25(33)32(43-45)20(3)47/h6-11,15-16,26-27H,12-14,17-18H2,1-5H3,(H,40,42,49)/b7-6+/t26-,27+,36-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 754.65 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166767161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).