(1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H31BrFN7O3 — CID 156837398

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C)c(F)c(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C33H31BrFN7O3/c1-16-6-7-26(34)37-31(16)38-32(45)24-10-33(5)11-25(33)42(24)28(44)15-40-14-23(19(4)43)22-9-21(29(35)18(3)30(22)40)20-12-36-27-8-17(2)39-41(27)13-20/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,37,38,45)/t24-,25+,33-/m0/s1
InChIKeyPWTYBTKGPIPHNG-DVIHYUSWSA-N
MW672.56 g/mol
LogP5.79
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 156837398) has the molecular formula C33H31BrFN7O3 and a molecular weight of 672.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID156837398
Molecular FormulaC33H31BrFN7O3
Molecular Weight672.56 g/mol
Exact Mass671.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C)c(F)c(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C33H31BrFN7O3/c1-16-6-7-26(34)37-31(16)38-32(45)24-10-33(5)11-25(33)42(24)28(44)15-40-14-23(19(4)43)22-9-21(29(35)18(3)30(22)40)20-12-36-27-8-17(2)39-41(27)13-20/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,37,38,45)/t24-,25+,33-/m0/s1
InChIKeyPWTYBTKGPIPHNG-DVIHYUSWSA-N
XLogP5.79
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-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-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 156837398) is (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c(C)c(F)c(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PWTYBTKGPIPHNG-DVIHYUSWSA-N. The full InChI is InChI=1S/C33H31BrFN7O3/c1-16-6-7-26(34)37-31(16)38-32(45)24-10-33(5)11-25(33)42(24)28(44)15-40-14-23(19(4)43)22-9-21(29(35)18(3)30(22)40)20-12-36-27-8-17(2)39-41(27)13-20/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,37,38,45)/t24-,25+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 672.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-6-fluoro-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 156837398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).