[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone

C32H34BrN7O2 — CID 166017485

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone (PubChem CID 166017485) has the molecular formula C32H34BrN7O2 and a molecular weight of 628.58 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017485
• Molecular Formula: C32H34BrN7O2
• Molecular Weight: 628.58 g/mol
• Exact Mass: 627.20
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Br)cc4n3CC3CC3)n(Cc3cnn(C)c3)c12
• InChI: InChI=1S/C32H34BrN7O2/c1-37-14-19(13-35-37)16-40-30-24(9-22(11-28(30)42-2)32(41)39-17-21-6-8-25(39)29(21)34)36-31(40)27-10-20-5-7-23(33)12-26(20)38(27)15-18-3-4-18/h5,7,9-14,18,21,25,29H,3-4,6,8,15-17,34H2,1-2H3/t21?,25?,29-/m1/s1
• InChIKey: PGYYYMKJALHVRN-CXBZOWBPSA-N
• XLogP: 5.18
• TPSA: 96.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone (CID 166017485) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(Br)cc4n3CC3CC3)n(Cc3cnn(C)c3)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone?

The InChIKey is PGYYYMKJALHVRN-CXBZOWBPSA-N. The full InChI is InChI=1S/C32H34BrN7O2/c1-37-14-19(13-35-37)16-40-30-24(9-22(11-28(30)42-2)32(41)39-17-21-6-8-25(39)29(21)34)36-31(40)27-10-20-5-7-23(33)12-26(20)38(27)15-18-3-4-18/h5,7,9-14,18,21,25,29H,3-4,6,8,15-17,34H2,1-2H3/t21?,25?,29-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone has a molecular weight of 628.58 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-[(1-methylpyrazol-4-yl)methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).