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

C31H32BrN7O5 — CID 142420451

IUPAC(3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C4CC4(COC)C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C31H32BrN7O5/c1-17(40)28-22-9-19(21-12-33-18(2)34-13-21)8-20(15-43-3)29(22)38(37-28)14-27(41)39-23(10-31(16-44-4)11-24(31)39)30(42)36-26-7-5-6-25(32)35-26/h5-9,12-13,23-24H,10-11,14-16H2,1-4H3,(H,35,36,42)/t23-,24?,31?/m0/s1
InChIKeyGMJFFYJSOHDDFN-VVTYCJQISA-N
MW662.55 g/mol
LogP3.95
Rot. Bonds10

About (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420451) has the molecular formula C31H32BrN7O5 and a molecular weight of 662.55 g/mol. Its IUPAC name is (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420451
Molecular FormulaC31H32BrN7O5
Molecular Weight662.55 g/mol
Exact Mass661.16
IUPAC Name(3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C4CC4(COC)C[C@H]3C(=O)Nc3cccc(Br)n3)c12
InChIInChI=1S/C31H32BrN7O5/c1-17(40)28-22-9-19(21-12-33-18(2)34-13-21)8-20(15-43-3)29(22)38(37-28)14-27(41)39-23(10-31(16-44-4)11-24(31)39)30(42)36-26-7-5-6-25(32)35-26/h5-9,12-13,23-24H,10-11,14-16H2,1-4H3,(H,35,36,42)/t23-,24?,31?/m0/s1
InChIKeyGMJFFYJSOHDDFN-VVTYCJQISA-N
XLogP3.95
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420451) is (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is COCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C4CC4(COC)C[C@H]3C(=O)Nc3cccc(Br)n3)c12.
What is the InChIKey of (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is GMJFFYJSOHDDFN-VVTYCJQISA-N. The full InChI is InChI=1S/C31H32BrN7O5/c1-17(40)28-22-9-19(21-12-33-18(2)34-13-21)8-20(15-43-3)29(22)38(37-28)14-27(41)39-23(10-31(16-44-4)11-24(31)39)30(42)36-26-7-5-6-25(32)35-26/h5-9,12-13,23-24H,10-11,14-16H2,1-4H3,(H,35,36,42)/t23-,24?,31?/m0/s1.
What are the key properties of (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 662.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).