(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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

C31H32BrN7O4 — CID 146404651

About (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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 146404651) has the molecular formula C31H32BrN7O4 and a molecular weight of 646.55 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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: 146404651
• Molecular Formula: C31H32BrN7O4
• Molecular Weight: 646.55 g/mol
• Exact Mass: 645.17
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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
• SMILES: 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([C@H](C)O)nc3)cc12
• InChI: InChI=1S/C31H32BrN7O4/c1-15-6-7-24(32)35-28(15)36-30(43)22-10-31(5)11-23(31)39(22)25(42)14-38-27-16(2)8-19(9-21(27)26(37-38)17(3)40)20-12-33-29(18(4)41)34-13-20/h6-9,12-13,18,22-23,41H,10-11,14H2,1-5H3,(H,35,36,43)/t18-,22-,23+,31-/m0/s1
• InChIKey: MLBQTMPOZZIRRA-QMWIVRDJSA-N
• XLogP: 4.54
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-5-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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 146404651) is (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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([C@H](C)O)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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 MLBQTMPOZZIRRA-QMWIVRDJSA-N. The full InChI is InChI=1S/C31H32BrN7O4/c1-15-6-7-24(32)35-28(15)36-30(43)22-10-31(5)11-23(31)39(22)25(42)14-38-27-16(2)8-19(9-21(27)26(37-38)17(3)40)20-12-33-29(18(4)41)34-13-20/h6-9,12-13,18,22-23,41H,10-11,14H2,1-5H3,(H,35,36,43)/t18-,22-,23+,31-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(1S)-1-hydroxyethyl]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-[(1S)-1-hydroxyethyl]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 646.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 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-[(1S)-1-hydroxyethyl]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 146404651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).