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

C33H32BrN7O4 — CID 135318692

IUPAC(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOC[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/C33H32BrN7O4/c1-5-11-45-18-33-13-26(32(44)38-31-21(6-2)8-10-28(34)37-31)41(27(33)14-33)29(43)17-40-25-9-7-22(23-15-35-20(4)36-16-23)12-24(25)30(39-40)19(3)42/h5-10,12,15-16,26-27H,1-2,11,13-14,17-18H2,3-4H3,(H,37,38,44)/t26-,27+,33-/m0/s1
InChIKeyDZWXROJQCVFTFC-VCQOIINCSA-N
MW670.57 g/mol
LogP5.01
Rot. Bonds11

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

(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318692) has the molecular formula C33H32BrN7O4 and a molecular weight of 670.57 g/mol. Its IUPAC name is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318692
Molecular FormulaC33H32BrN7O4
Molecular Weight670.57 g/mol
Exact Mass669.17
IUPAC Name(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC=CCOC[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/C33H32BrN7O4/c1-5-11-45-18-33-13-26(32(44)38-31-21(6-2)8-10-28(34)37-31)41(27(33)14-33)29(43)17-40-25-9-7-22(23-15-35-20(4)36-16-23)12-24(25)30(39-40)19(3)42/h5-10,12,15-16,26-27H,1-2,11,13-14,17-18H2,3-4H3,(H,37,38,44)/t26-,27+,33-/m0/s1
InChIKeyDZWXROJQCVFTFC-VCQOIINCSA-N
XLogP5.01
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 55.01
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,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318692) is (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is C=CCOC[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,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is DZWXROJQCVFTFC-VCQOIINCSA-N. The full InChI is InChI=1S/C33H32BrN7O4/c1-5-11-45-18-33-13-26(32(44)38-31-21(6-2)8-10-28(34)37-31)41(27(33)14-33)29(43)17-40-25-9-7-22(23-15-35-20(4)36-16-23)12-24(25)30(39-40)19(3)42/h5-10,12,15-16,26-27H,1-2,11,13-14,17-18H2,3-4H3,(H,37,38,44)/t26-,27+,33-/m0/s1.
What are the key properties of (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 670.57 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).