(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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C35H40BrN9O3 — CID 135318327

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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318327) has the molecular formula C35H40BrN9O3 and a molecular weight of 714.67 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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 135318327
• Molecular Formula: C35H40BrN9O3
• Molecular Weight: 714.67 g/mol
• Exact Mass: 713.24
• 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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CN4CCN(C)CC4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C35H40BrN9O3/c1-20-6-7-29(36)39-33(20)40-34(48)27-14-35(19-43-10-8-42(5)9-11-43)15-28(35)45(27)30(47)18-44-32-21(2)12-24(25-16-37-23(4)38-17-25)13-26(32)31(41-44)22(3)46/h6-7,12-13,16-17,27-28H,8-11,14-15,18-19H2,1-5H3,(H,39,40,48)/t27-,28+,35-/m0/s1
• InChIKey: NBFJYWBPPFMHNG-UFEHBCDASA-N
• XLogP: 4.02
• TPSA: 129.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.67
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318327) 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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)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(CN4CCN(C)CC4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.

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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is NBFJYWBPPFMHNG-UFEHBCDASA-N. The full InChI is InChI=1S/C35H40BrN9O3/c1-20-6-7-29(36)39-33(20)40-34(48)27-14-35(19-43-10-8-42(5)9-11-43)15-28(35)45(27)30(47)18-44-32-21(2)12-24(25-16-37-23(4)38-17-25)13-26(32)31(41-44)22(3)46/h6-7,12-13,16-17,27-28H,8-11,14-15,18-19H2,1-5H3,(H,39,40,48)/t27-,28+,35-/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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 714.67 g/mol, XLogP of 4.02, 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)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(4-methylpiperazin-1-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).