(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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C36H36BrF3N10O3 — CID 171817516

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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 171817516) has the molecular formula C36H36BrF3N10O3 and a molecular weight of 793.65 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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 171817516
• Molecular Formula: C36H36BrF3N10O3
• Molecular Weight: 793.65 g/mol
• Exact Mass: 792.21
• 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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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(CNc4ccn(CCC(F)(F)F)n4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H36BrF3N10O3/c1-19-5-6-28(37)44-33(19)45-34(53)26-13-35(18-43-29-7-9-48(46-29)10-8-36(38,39)40)14-27(35)50(26)30(52)17-49-32-20(2)11-23(24-15-41-22(4)42-16-24)12-25(32)31(47-49)21(3)51/h5-7,9,11-12,15-16,26-27H,8,10,13-14,17-18H2,1-4H3,(H,43,46)(H,44,45,53)/t26-,27+,35-/m0/s1
• InChIKey: YNWHIUFZPJQCPA-ULQPQYINSA-N
• XLogP: 6.04
• TPSA: 152.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.65
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 171817516) 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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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(CNc4ccn(CCC(F)(F)F)n4)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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is YNWHIUFZPJQCPA-ULQPQYINSA-N. The full InChI is InChI=1S/C36H36BrF3N10O3/c1-19-5-6-28(37)44-33(19)45-34(53)26-13-35(18-43-29-7-9-48(46-29)10-8-36(38,39)40)14-27(35)50(26)30(52)17-49-32-20(2)11-23(24-15-41-22(4)42-16-24)12-25(32)31(47-49)21(3)51/h5-7,9,11-12,15-16,26-27H,8,10,13-14,17-18H2,1-4H3,(H,43,46)(H,44,45,53)/t26-,27+,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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 793.65 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 171817516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).