(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H30BrF2N7O3 — CID 170084195

About (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170084195) has the molecular formula C30H30BrF2N7O3 and a molecular weight of 654.52 g/mol. Its IUPAC name is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170084195
• Molecular Formula: C30H30BrF2N7O3
• Molecular Weight: 654.52 g/mol
• Exact Mass: 653.16
• IUPAC Name: (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: Cc1ncc(-c2cc(C(F)F)c3c(c2)c(C(C)O)nn3CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1
• InChI: InChI=1S/C30H30BrF2N7O3/c1-14-5-6-23(31)36-28(14)37-29(43)21-9-30(4)10-22(30)40(21)24(42)13-39-26-19(25(38-39)15(2)41)7-17(8-20(26)27(32)33)18-11-34-16(3)35-12-18/h5-8,11-12,15,21-22,27,41H,9-10,13H2,1-4H3,(H,36,37,43)/t15?,21-,22?,30-/m0/s1
• InChIKey: NGMNMKUCKKGLSA-DWOVIVRDSA-N
• XLogP: 5.28
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.52
LogP ≤ 5	5.28
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 (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170084195) is (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ncc(-c2cc(C(F)F)c3c(c2)c(C(C)O)nn3CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(Br)ccc2C)cn1.

What is the InChIKey of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is NGMNMKUCKKGLSA-DWOVIVRDSA-N. The full InChI is InChI=1S/C30H30BrF2N7O3/c1-14-5-6-23(31)36-28(14)37-29(43)21-9-30(4)10-22(30)40(21)24(42)13-39-26-19(25(38-39)15(2)41)7-17(8-20(26)27(32)33)18-11-34-16(3)35-12-18/h5-8,11-12,15,21-22,27,41H,9-10,13H2,1-4H3,(H,36,37,43)/t15?,21-,22?,30-/m0/s1.

What are the key properties of (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 654.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-[2-[7-(difluoromethyl)-3-(1-hydroxyethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170084195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).