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

C32H31BrFN7O4 — CID 135317959

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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)c2c(C)cc(-c3cnc(C4(F)COC4)nc3)cc12
InChIInChI=1S/C32H31BrFN7O4/c1-16-5-6-24(33)37-28(16)38-29(44)22-9-31(4)10-23(31)41(22)25(43)13-40-27-17(2)7-19(8-21(27)26(39-40)18(3)42)20-11-35-30(36-12-20)32(34)14-45-15-32/h5-8,11-12,22-23H,9-10,13-15H2,1-4H3,(H,37,38,44)/t22-,23+,31-/m0/s1
InChIKeyCQJOBXFDYVOKMO-LWPQGVMLSA-N
MW676.55 g/mol
LogP4.68
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317959) has the molecular formula C32H31BrFN7O4 and a molecular weight of 676.55 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317959
Molecular FormulaC32H31BrFN7O4
Molecular Weight676.55 g/mol
Exact Mass675.16
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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)c2c(C)cc(-c3cnc(C4(F)COC4)nc3)cc12
InChIInChI=1S/C32H31BrFN7O4/c1-16-5-6-24(33)37-28(16)38-29(44)22-9-31(4)10-23(31)41(22)25(43)13-40-27-17(2)7-19(8-21(27)26(39-40)18(3)42)20-11-35-30(36-12-20)32(34)14-45-15-32/h5-8,11-12,22-23H,9-10,13-15H2,1-4H3,(H,37,38,44)/t22-,23+,31-/m0/s1
InChIKeyCQJOBXFDYVOKMO-LWPQGVMLSA-N
XLogP4.68
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.55
LogP ≤ 54.68
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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317959) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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)c2c(C)cc(-c3cnc(C4(F)COC4)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CQJOBXFDYVOKMO-LWPQGVMLSA-N. The full InChI is InChI=1S/C32H31BrFN7O4/c1-16-5-6-24(33)37-28(16)38-29(44)22-9-31(4)10-23(31)41(22)25(43)13-40-27-17(2)7-19(8-21(27)26(39-40)18(3)42)20-11-35-30(36-12-20)32(34)14-45-15-32/h5-8,11-12,22-23H,9-10,13-15H2,1-4H3,(H,37,38,44)/t22-,23+,31-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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 676.55 g/mol, XLogP of 4.68, 7 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-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-7-methylindazol-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 135317959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).