(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H32BrN7O4 — CID 167316913

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3c(c(-c4cnc(C)nc4)cc12)CCCO3
InChIInChI=1S/C32H32BrN7O4/c1-16-7-8-25(33)36-30(16)37-31(43)23-11-32(4)12-24(32)40(23)26(42)15-39-28-22(27(38-39)17(2)41)10-21(19-13-34-18(3)35-14-19)20-6-5-9-44-29(20)28/h7-8,10,13-14,23-24H,5-6,9,11-12,15H2,1-4H3,(H,36,37,43)/t23-,24+,32-/m0/s1
InChIKeyCBZUIIPBRLLKCJ-XNSHOJTPSA-N
MW658.56 g/mol
LogP4.81
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167316913) has the molecular formula C32H32BrN7O4 and a molecular weight of 658.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID167316913
Molecular FormulaC32H32BrN7O4
Molecular Weight658.56 g/mol
Exact Mass657.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3c(c(-c4cnc(C)nc4)cc12)CCCO3
InChIInChI=1S/C32H32BrN7O4/c1-16-7-8-25(33)36-30(16)37-31(43)23-11-32(4)12-24(32)40(23)26(42)15-39-28-22(27(38-39)17(2)41)10-21(19-13-34-18(3)35-14-19)20-6-5-9-44-29(20)28/h7-8,10,13-14,23-24H,5-6,9,11-12,15H2,1-4H3,(H,36,37,43)/t23-,24+,32-/m0/s1
InChIKeyCBZUIIPBRLLKCJ-XNSHOJTPSA-N
XLogP4.81
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167316913) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2c3c(c(-c4cnc(C)nc4)cc12)CCCO3.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CBZUIIPBRLLKCJ-XNSHOJTPSA-N. The full InChI is InChI=1S/C32H32BrN7O4/c1-16-7-8-25(33)36-30(16)37-31(43)23-11-32(4)12-24(32)40(23)26(42)15-39-28-22(27(38-39)17(2)41)10-21(19-13-34-18(3)35-14-19)20-6-5-9-44-29(20)28/h7-8,10,13-14,23-24H,5-6,9,11-12,15H2,1-4H3,(H,36,37,43)/t23-,24+,32-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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 658.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-pyrano[3,2-g]indazol-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 167316913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).