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

C37H41BrN8O3 — CID 135318124

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCCN(C)C[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2
InChIInChI=1S/C37H41BrN8O3/c1-6-8-9-10-15-44(5)22-37-17-30(36(49)42-35-25(7-2)12-14-32(38)41-35)46(31(37)18-37)33(48)21-45-29-13-11-26(27-19-39-24(4)40-20-27)16-28(29)34(43-45)23(3)47/h6-7,11-14,16,19-20,30-31H,1-2,8-10,15,17-18,21-22H2,3-5H3,(H,41,42,49)/t30-,31+,37-/m0/s1
InChIKeyGLFVUPMHVGLEIK-NKAWTWKPSA-N
MW725.69 g/mol
LogP6.09
Rot. Bonds14

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318124) has the molecular formula C37H41BrN8O3 and a molecular weight of 725.69 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]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)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318124
Molecular FormulaC37H41BrN8O3
Molecular Weight725.69 g/mol
Exact Mass724.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCCCCN(C)C[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2
InChIInChI=1S/C37H41BrN8O3/c1-6-8-9-10-15-44(5)22-37-17-30(36(49)42-35-25(7-2)12-14-32(38)41-35)46(31(37)18-37)33(48)21-45-29-13-11-26(27-19-39-24(4)40-20-27)16-28(29)34(43-45)23(3)47/h6-7,11-14,16,19-20,30-31H,1-2,8-10,15,17-18,21-22H2,3-5H3,(H,41,42,49)/t30-,31+,37-/m0/s1
InChIKeyGLFVUPMHVGLEIK-NKAWTWKPSA-N
XLogP6.09
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.69
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]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)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318124) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]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)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]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)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCCCCN(C)C[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GLFVUPMHVGLEIK-NKAWTWKPSA-N. The full InChI is InChI=1S/C37H41BrN8O3/c1-6-8-9-10-15-44(5)22-37-17-30(36(49)42-35-25(7-2)12-14-32(38)41-35)46(31(37)18-37)33(48)21-45-29-13-11-26(27-19-39-24(4)40-20-27)16-28(29)34(43-45)23(3)47/h6-7,11-14,16,19-20,30-31H,1-2,8-10,15,17-18,21-22H2,3-5H3,(H,41,42,49)/t30-,31+,37-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 725.69 g/mol, XLogP of 6.09, 14 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)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).