tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate

C31H38IN7O4 — CID 170434573

About tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate

tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate (PubChem CID 170434573) has the molecular formula C31H38IN7O4 and a molecular weight of 699.59 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate
• PubChem CID: 170434573
• Molecular Formula: C31H38IN7O4
• Molecular Weight: 699.59 g/mol
• Exact Mass: 699.20
• IUPAC Name: tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate
• SMILES: C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(Cc3c(I)c(C)nn3C)C(=O)OC(C)(C)C)cc12
• InChI: InChI=1S/C31H38IN7O4/c1-8-24-22-17-21(12-13-25(22)39(35-24)27-11-9-10-15-41-27)23-18-33-37(7)29(23)42-16-14-38(30(40)43-31(3,4)5)19-26-28(32)20(2)34-36(26)6/h1,12-13,17-18,27H,9-11,14-16,19H2,2-7H3
• InChIKey: YSEPGPAGNYUETL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 101.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate (CID 170434573) is tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate is C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(Cc3c(I)c(C)nn3C)C(=O)OC(C)(C)C)cc12.

What is the InChIKey of tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate?

The InChIKey is YSEPGPAGNYUETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38IN7O4/c1-8-24-22-17-21(12-13-25(22)39(35-24)27-11-9-10-15-41-27)23-18-33-37(7)29(23)42-16-14-38(30(40)43-31(3,4)5)19-26-28(32)20(2)34-36(26)6/h1,12-13,17-18,27H,9-11,14-16,19H2,2-7H3.

What are the key properties of tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate?

tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate has a molecular weight of 699.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate is sourced from PubChem (CID 170434573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).