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

C32H35BrN8O3 — CID 135317586

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCNC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2
InChIInChI=1S/C32H35BrN8O3/c1-6-34-16-32-11-24(31(44)38-30-17(2)7-8-26(33)37-30)41(25(32)12-32)27(43)15-40-29-18(3)9-21(22-13-35-20(5)36-14-22)10-23(29)28(39-40)19(4)42/h7-10,13-14,24-25,34H,6,11-12,15-16H2,1-5H3,(H,37,38,44)/t24-,25+,32-/m0/s1
InChIKeySBZAIVRBYGXTJX-UNTHUGQZSA-N
MW659.59 g/mol
LogP4.39
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317586) has the molecular formula C32H35BrN8O3 and a molecular weight of 659.59 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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317586
Molecular FormulaC32H35BrN8O3
Molecular Weight659.59 g/mol
Exact Mass658.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCNC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2
InChIInChI=1S/C32H35BrN8O3/c1-6-34-16-32-11-24(31(44)38-30-17(2)7-8-26(33)37-30)41(25(32)12-32)27(43)15-40-29-18(3)9-21(22-13-35-20(5)36-14-22)10-23(29)28(39-40)19(4)42/h7-10,13-14,24-25,34H,6,11-12,15-16H2,1-5H3,(H,37,38,44)/t24-,25+,32-/m0/s1
InChIKeySBZAIVRBYGXTJX-UNTHUGQZSA-N
XLogP4.39
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317586) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCNC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)cc(C)c43)[C@@H]1C2.
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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is SBZAIVRBYGXTJX-UNTHUGQZSA-N. The full InChI is InChI=1S/C32H35BrN8O3/c1-6-34-16-32-11-24(31(44)38-30-17(2)7-8-26(33)37-30)41(25(32)12-32)27(43)15-40-29-18(3)9-21(22-13-35-20(5)36-14-22)10-23(29)28(39-40)19(4)42/h7-10,13-14,24-25,34H,6,11-12,15-16H2,1-5H3,(H,37,38,44)/t24-,25+,32-/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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 659.59 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-methyl-2-pyridinyl)-5-(ethylaminomethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).