(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C34H36BrN9O3 — CID 162144490

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN4CC5(CC5)C4)C[C@@H]23)c2c(C)nc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H36BrN9O3/c1-18-5-6-27(35)39-31(18)40-32(47)25-10-34(17-42-15-33(16-42)7-8-33)11-26(34)44(25)28(46)14-43-30-19(2)38-24(22-12-36-21(4)37-13-22)9-23(30)29(41-43)20(3)45/h5-6,9,12-13,25-26H,7-8,10-11,14-17H2,1-4H3,(H,39,40,47)/t25-,26+,34-/m0/s1
InChIKeyZKJHPPIIWVJCQV-SCZOVYFASA-N
MW698.63 g/mol
LogP4.27
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 162144490) has the molecular formula C34H36BrN9O3 and a molecular weight of 698.63 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID162144490
Molecular FormulaC34H36BrN9O3
Molecular Weight698.63 g/mol
Exact Mass697.21
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN4CC5(CC5)C4)C[C@@H]23)c2c(C)nc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H36BrN9O3/c1-18-5-6-27(35)39-31(18)40-32(47)25-10-34(17-42-15-33(16-42)7-8-33)11-26(34)44(25)28(46)14-43-30-19(2)38-24(22-12-36-21(4)37-13-22)9-23(30)29(41-43)20(3)45/h5-6,9,12-13,25-26H,7-8,10-11,14-17H2,1-4H3,(H,39,40,47)/t25-,26+,34-/m0/s1
InChIKeyZKJHPPIIWVJCQV-SCZOVYFASA-N
XLogP4.27
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 162144490) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-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(CN4CC5(CC5)C4)C[C@@H]23)c2c(C)nc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is ZKJHPPIIWVJCQV-SCZOVYFASA-N. The full InChI is InChI=1S/C34H36BrN9O3/c1-18-5-6-27(35)39-31(18)40-32(47)25-10-34(17-42-15-33(16-42)7-8-33)11-26(34)44(25)28(46)14-43-30-19(2)38-24(22-12-36-21(4)37-13-22)9-23(30)29(41-43)20(3)45/h5-6,9,12-13,25-26H,7-8,10-11,14-17H2,1-4H3,(H,39,40,47)/t25-,26+,34-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 698.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-(5-azaspiro[2.3]hexan-5-ylmethyl)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 162144490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).