(2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine

C36H52IN7O2Si — CID 170618283

About (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine

(2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine (PubChem CID 170618283) has the molecular formula C36H52IN7O2Si and a molecular weight of 769.85 g/mol. Its IUPAC name is (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine
• PubChem CID: 170618283
• Molecular Formula: C36H52IN7O2Si
• Molecular Weight: 769.85 g/mol
• Exact Mass: 769.30
• IUPAC Name: (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine
• SMILES: CC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3O[C@@H](C)CN(C)Cc3cnn(C)c3I)cc12)(C(C)C)C(C)C
• InChI: InChI=1S/C36H52IN7O2Si/c1-24(2)47(25(3)4,26(5)6)18-16-32-30-19-28(14-15-33(30)44(40-32)34-13-11-12-17-45-34)31-21-39-43(10)36(31)46-27(7)22-41(8)23-29-20-38-42(9)35(29)37/h14-15,19-21,24-27,34H,11-13,17,22-23H2,1-10H3/t27-,34?/m0/s1
• InChIKey: CZWITYHXTJHSOQ-DVRVPOOOSA-N
• XLogP: 7.94
• TPSA: 75.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.85
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine?

The IUPAC name of (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine (CID 170618283) is (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine.

What is the SMILES notation for (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine?

The canonical SMILES for (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine is CC(C)[Si](C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3O[C@@H](C)CN(C)Cc3cnn(C)c3I)cc12)(C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine?

The InChIKey is CZWITYHXTJHSOQ-DVRVPOOOSA-N. The full InChI is InChI=1S/C36H52IN7O2Si/c1-24(2)47(25(3)4,26(5)6)18-16-32-30-19-28(14-15-33(30)44(40-32)34-13-11-12-17-45-34)31-21-39-43(10)36(31)46-27(7)22-41(8)23-29-20-38-42(9)35(29)37/h14-15,19-21,24-27,34H,11-13,17,22-23H2,1-10H3/t27-,34?/m0/s1.

What are the key properties of (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine?

(2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine has a molecular weight of 769.85 g/mol, XLogP of 7.94, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine is sourced from PubChem (CID 170618283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).