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

C36H39BrN8O4 — CID 135317563

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CN(C)CC=C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C36H39BrN8O4/c1-6-12-43(5)21-36-15-29(35(48)41-34-25(20-49-13-7-2)9-11-31(37)40-34)45(30(36)16-36)32(47)19-44-28-10-8-24(26-17-38-23(4)39-18-26)14-27(28)33(42-44)22(3)46/h6-11,14,17-18,29-30H,1-2,12-13,15-16,19-21H2,3-5H3,(H,40,41,48)/t29-,30+,36-/m0/s1
InChIKeyDODQDWDCYPLIJF-BLBFUMABSA-N
MW727.66 g/mol
LogP4.98
Rot. Bonds14

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317563) has the molecular formula C36H39BrN8O4 and a molecular weight of 727.66 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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317563
Molecular FormulaC36H39BrN8O4
Molecular Weight727.66 g/mol
Exact Mass726.23
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CN(C)CC=C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21
InChIInChI=1S/C36H39BrN8O4/c1-6-12-43(5)21-36-15-29(35(48)41-34-25(20-49-13-7-2)9-11-31(37)40-34)45(30(36)16-36)32(47)19-44-28-10-8-24(26-17-38-23(4)39-18-26)14-27(28)33(42-44)22(3)46/h6-11,14,17-18,29-30H,1-2,12-13,15-16,19-21H2,3-5H3,(H,40,41,48)/t29-,30+,36-/m0/s1
InChIKeyDODQDWDCYPLIJF-BLBFUMABSA-N
XLogP4.98
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317563) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CN(C)CC=C)C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(C)nc3)ccc21.
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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DODQDWDCYPLIJF-BLBFUMABSA-N. The full InChI is InChI=1S/C36H39BrN8O4/c1-6-12-43(5)21-36-15-29(35(48)41-34-25(20-49-13-7-2)9-11-31(37)40-34)45(30(36)16-36)32(47)19-44-28-10-8-24(26-17-38-23(4)39-18-26)14-27(28)33(42-44)22(3)46/h6-11,14,17-18,29-30H,1-2,12-13,15-16,19-21H2,3-5H3,(H,40,41,48)/t29-,30+,36-/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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 727.66 g/mol, XLogP of 4.98, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-(prop-2-enoxymethyl)-2-pyridinyl]-5-[[methyl(prop-2-enyl)amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).