(1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H32BrN7O3 — CID 167212916

About (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 167212916) has the molecular formula C30H32BrN7O3 and a molecular weight of 618.54 g/mol. Its IUPAC name is (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 167212916
• Molecular Formula: C30H32BrN7O3
• Molecular Weight: 618.54 g/mol
• Exact Mass: 617.17
• IUPAC Name: (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@H]3[C@@H](C)[C@@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1
• InChI: InChI=1S/C30H32BrN7O3/c1-15-6-9-24(31)34-28(15)35-29(41)23-11-30(5)16(2)27(30)38(23)25(40)14-37-22-8-7-19(20-12-32-18(4)33-13-20)10-21(22)26(36-37)17(3)39/h6-10,12-13,16-17,23,27,39H,11,14H2,1-5H3,(H,34,35,41)/t16-,17?,23+,27+,30-/m1/s1
• InChIKey: BOSPZENUJWDKJU-OBEUCQRWSA-N
• XLogP: 4.59
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 167212916) is (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2[C@H]3[C@@H](C)[C@@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1.

What is the InChIKey of (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is BOSPZENUJWDKJU-OBEUCQRWSA-N. The full InChI is InChI=1S/C30H32BrN7O3/c1-15-6-9-24(31)34-28(15)35-29(41)23-11-30(5)16(2)27(30)38(23)25(40)14-37-22-8-7-19(20-12-32-18(4)33-13-20)10-21(22)26(36-37)17(3)39/h6-10,12-13,16-17,23,27,39H,11,14H2,1-5H3,(H,34,35,41)/t16-,17?,23+,27+,30-/m1/s1.

What are the key properties of (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 618.54 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R,6S)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 167212916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).